Molecule card · MolClass #32582
57259630
57259630: 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
- 57259630Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32582
- InChIKey
- IZONGCHKJUKJJD-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1cccc(c1)NC(=O)C=2C=CC3=NS(=O)(=O)CCN3(C=2)
- Standard InChI
- InChI=1S/C16H15N3O4S/c1-11(20)12-3-2-4-14(9-12)17-16(21)13-5-6-15-18-24(22,23)8-7-19(15)10-13/h2-6,9-10H,7-8H2,1H3,(H,17,21)
- Stored Murcko scaffold
- N=1SCCN2C=C(C=CC12)[CH]Nc3ccccc3
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
- 7
- 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
- 104.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.291
- 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 · 57259630