Molecule card · MolClass #33838
24815542
24815542: 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
- 24815542Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33838
- InChIKey
- SCTVAJBHKGQFNL-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc1ccc(cc1)c2cn3CCSc3(n2))c4cccs4
- Standard InChI
- InChI=1S/C15H13N3O2S3/c19-23(20,14-2-1-8-21-14)17-12-5-3-11(4-6-12)13-10-18-7-9-22-15(18)16-13/h1-6,8,10,17H,7,9H2
- Stored Murcko scaffold
- n1c2SCCn2cc1-c3ccc(cc3)NSc4sccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.762
- 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 · 24815542