Molecule card · MolClass #34271
57262908
57262908: 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
- 57262908Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34271
- InChIKey
- OYSHHJUHIWDRGC-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)C1CCN(CC1)S(=O)(=O)c2cccs2)
- Standard InChI
- InChI=1S/C17H20N2O4S2/c1-23-15-6-3-2-5-14(15)18-17(20)13-8-10-19(11-9-13)25(21,22)16-7-4-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,18,20)
- Stored Murcko scaffold
- s1cccc1SN2CCC([CH]Nc3ccccc3)CC2
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
- 5
- 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
- 112.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.359
- 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 · 57262908