Molecule card · MolClass #32467
3712910
3712910: 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
- 3712910Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32467
- InChIKey
- GYBNNSZJCAPPOA-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(cc1)Cl)N3CCSC3(c2ccco2)
- Standard InChI
- InChI=1S/C13H12ClNO3S2/c14-10-3-5-11(6-4-10)20(16,17)15-7-9-19-13(15)12-2-1-8-18-12/h1-6,8,13H,7,9H2
- Stored Murcko scaffold
- o1cccc1C2SCCN2Sc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.825 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.645
- 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 · 3712910