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: | e6721 | |
|---|---|---|
| Name: | Molracetam | |
| Description: | ||
| Labels: | ||
| CAS: | 94746-78-8 | |
| InChi Code: | InChI=1S/C18H25N3O4/c1-24-16-4-2-15(3-5-16)18(23)21-8-6-19(7-9-21)14-17(22)20-10-12-25-13-11-20/h2-5H,6-14H2,1H3 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.agonists: Model for ER activity on agonists pathway (Evaluation set) |
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) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Evaluation set) |