Molecule card · MolClass #32412
17410349
17410349: 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
- 17410349Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32412
- InChIKey
- KFLLCMHCSPCOIK-QSYVVUFSSA-N
- Canonical SMILES
- c1ccc(cc1)C=CCSc3nc4nccc(C=Cc2ccccc2)n4(n3)
- Standard InChI
- InChI=1S/C22H18N4S/c1-3-8-18(9-4-1)12-7-17-27-22-24-21-23-16-15-20(26(21)25-22)14-13-19-10-5-2-6-11-19/h1-16H,17H2/b12-7+,14-13-
- Stored Murcko scaffold
- n1ccc(C=Cc2ccccc2)n3nc(nc13)SCC=Cc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.096
- 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 · 17410349