Molecule card · MolClass #32650
14739025
14739025: 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
- 14739025Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32650
- InChIKey
- OXBRIRFGDOEMFY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(C)NC(=O)NC2(c1cccs1)
- Standard InChI
- InChI=1S/C11H12N2O2S/c1-6-9(7(2)14)10(13-11(15)12-6)8-4-3-5-16-8/h3-5,10H,1-2H3,(H2,12,13,15)
- Stored Murcko scaffold
- s1cccc1C2C=CN[CH]N2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.811
- 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 · 14739025