Molecule card · MolClass #32337
17432949
17432949: 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
- 17432949Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32337
- InChIKey
- HTKQPTVAKQQRAC-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOC(=O)C2=C(C)N=C(NC2(c1cccs1))S
- Standard InChI
- InChI=1S/C13H14N2O2S2/c1-3-6-17-12(16)10-8(2)14-13(18)15-11(10)9-5-4-7-19-9/h3-5,7,11H,1,6H2,2H3,(H2,14,15,18)
- Stored Murcko scaffold
- N=1C=CC(NC1)c2sccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.925
- 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 · 17432949