Molecule card · MolClass #35138
17432537
17432537: 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
- 17432537Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35138
- InChIKey
- FIFSWXQWAAINEY-KAMYIIQDSA-N
- Canonical SMILES
- N#CC(=Cc1ccc(o1)c2ccc(cc2)S(N)(=O)=O)c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C20H13N3O3S2/c21-12-14(20-23-17-3-1-2-4-19(17)27-20)11-15-7-10-18(26-15)13-5-8-16(9-6-13)28(22,24)25/h1-11H,(H2,22,24,25)/b14-11-
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=Cc3oc(cc3)-c4ccccc4
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.
- 24791991#34695
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.529
- 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 · 17432537