Molecule card · MolClass #33464
14740201
14740201: 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
- 14740201Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33464
- InChIKey
- MMKINTDODOUCGX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c2c(N)c1ccc(nc1s2)c3cccs3
- Standard InChI
- InChI=1S/C13H10N2OS2/c1-7(16)12-11(14)8-4-5-9(15-13(8)18-12)10-3-2-6-17-10/h2-6H,14H2,1H3
- Stored Murcko scaffold
- n1c2sccc2ccc1-c3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.164
- 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 · 14740201