Molecule card · MolClass #31780
7977080
7977080: 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
- 7977080Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31780
- InChIKey
- IWFPITZPTHROTB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C2NC(=O)CS2
- Standard InChI
- InChI=1S/C10H11NO2S/c1-13-8-5-3-2-4-7(8)10-11-9(12)6-14-10/h2-5,10H,6H2,1H3,(H,11,12)
- Stored Murcko scaffold
- S1C[CH]NC1c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.313
- 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 · 7977080