Molecule card · MolClass #30053
14740022
14740022: 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
- 14740022Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30053
- InChIKey
- WSHGLWBVGCOIRE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)c2cnc(Nc1ccccc1Cl)s2
- Standard InChI
- InChI=1S/C14H15ClN2OS/c1-14(2,3)12(18)11-8-16-13(19-11)17-10-7-5-4-6-9(10)15/h4-8H,1-3H3,(H,16,17)
- Stored Murcko scaffold
- n1ccsc1Nc2ccccc2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.801 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.677
- 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 · 14740022