Molecule card · MolClass #32901
7971297
7971297: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7971297Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32901
- InChIKey
- NDVROOZKYRNKFQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)S(=O)(=O)NCc2cn3c(C)csc3(n2)
- Standard InChI
- InChI=1S/C15H17N3O4S2/c1-10-9-23-15-17-11(8-18(10)15)7-16-24(19,20)14-6-12(21-2)4-5-13(14)22-3/h4-6,8-9,16H,7H2,1-3H3
- Stored Murcko scaffold
- n1c2sccn2cc1CNSc3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 3121008#15642
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.938
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 7971297