Molecule card · MolClass #32346
17504646
17504646: 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
- 17504646Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32346
- InChIKey
- UJCZMOJCCCIBEI-NTMALXAHSA-N
- Canonical SMILES
- OC(=CC(=O)C(=O)Nc1nccs1)c2ccccc2
- Standard InChI
- InChI=1S/C13H10N2O3S/c16-10(9-4-2-1-3-5-9)8-11(17)12(18)15-13-14-6-7-19-13/h1-8,16H,(H,14,15,18)/b10-8-
- Stored Murcko scaffold
- n1ccsc1N[CH][CH]C=Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.37
- 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 · 17504646