<p>Auxins, cytokinins, and gibberellins are plant growth regulators (PGRs) that significantly influence plant growth and development. Investigating their molecular descriptors is vital for understanding how these PGRs work in intricate networks, influencing each other’s activity and responding to environmental cues, but this can be challenging given that PGRs often mimic or interact with naturally occurring plant growth regulators, which are themselves a complex group of chemicals with diverse structures and functions. This motivated the present study, which evaluated the effectiveness of principal component analysis (PCA), a statistical method renowned for reducing the dimensionality of intricate datasets, in identifying the key molecular descriptors that distinguish these three plant growth regulators. A total of 212 molecular descriptors were previously determined. Using PCA, the study identified critical chemical descriptors for auxins, cytokinins, and gibberellins, including ring count, presence of secondary alcohols, and terminal primary C (sp2) structures. Importantly, the study also confirmed the value of PCA in identifying key molecular descriptors for PGRs in studies focused on understanding their mechanism(s) of action. This paper introduced a novel methodological approach that contributes meaningfully to the understanding of PGRs.</p>