Molecule card · MolClass #28693
49668952
49668952: 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
- 49668952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28693
- InChIKey
- PBIVRIXECNRTPQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(C)C(=O)c3cc2c(nc1ccccc1c2s3)Cl
- Standard InChI
- InChI=1S/C17H17ClN2OS/c1-3-4-9-20(2)17(21)14-10-12-15(22-14)11-7-5-6-8-13(11)19-16(12)18/h5-8,10H,3-4,9H2,1-2H3
- Stored Murcko scaffold
- n1cc2ccsc2c3ccccc13
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.
- 49667250#29657
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.849 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.133
- 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 · 49668952