Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.

Compound

	ID:	e2699
	Name:	3-(Methylthio)propyl isothiocyanate
	Description:
	Labels:
	CAS:	505-79-3
	InChi Code:	InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3

Properties

er_ant: Activity in ER antagonist pathway

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