Molecule card · MolClass #34782
22415919
22415919: 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
- 22415919Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34782
- InChIKey
- NQSKNYFVSUYBNR-WYMLVPIESA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)C(=Cc2cccs2)NC(=O)c3ccco3
- Standard InChI
- InChI=1S/C17H19N3O3S/c1-19-6-8-20(9-7-19)17(22)14(12-13-4-3-11-24-13)18-16(21)15-5-2-10-23-15/h2-5,10-12H,6-9H2,1H3,(H,18,21)/b14-12+
- Stored Murcko scaffold
- o1cccc1[CH]NC(=Cc2sccc2)[CH]N3CCNCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.542
- 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 · 22415919