Molecule card · MolClass #33361
24826205
24826205: 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
- 24826205Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33361
- InChIKey
- WMHJQNCTJDVDPY-XBXARRHUSA-N
- Canonical SMILES
- CC(C)(C)C(=O)C=C1NC(=O)CS1
- Standard InChI
- InChI=1S/C9H13NO2S/c1-9(2,3)6(11)4-8-10-7(12)5-13-8/h4H,5H2,1-3H3,(H,10,12)/b8-4+
- Stored Murcko scaffold
- S1[CH]N[CH]C1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.922
- 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 · 24826205