Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2024, 347, 140671.

Compound

	ID:	e3711
	Name:	Crystal violet lactone
	Description:
	Labels:
	CAS:	1552-42-7
	InChi Code:	InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3

Properties

er_ant: Activity in ER antagonist pathway

Value	Source or prediction
inactive	experimental value
antagonist	Tab3.antagonists: Model for ER activity on antagonists pathway (Evaluation set)