The QSAR analysis (Equation 3) revealed that the mass (Mor04m and H8m), electronegativity (Mor08e), van der Waals volume (G1v) and structural information content index (SIC2) descriptors are influential descriptors governing the aromatase inhibitory activity of the compounds. The mass-weighted descriptor H8m was found to be the most influential descriptor, as indicated by the highest regression coefficient of -7.9203. The negative regression coefficient indicated that the low value of H8m is required for potent activity. Similarly, low values are required for other important descriptors with negative regression coefficients, i.e., Mor04m, Mor08e, and SIC2, whereas the high value of the descriptor with a positive regression coefficient, i.e., G1v, is required for suitable activity. A comprehensive analysis of SAR was performed to elucidate the effects of substituents on important descriptor values and aromatase inhibitory activity, the results of which are summarized in Supplementary Table S3.