Molecule card · MolClass #34702
24791879
24791879: 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
- 24791879Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34702
- InChIKey
- QGBWJIZEUSBTCM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n2c4ccccc4(nc2SCC(=O)Nc3ncc(cc3Cl)Cl)
- Standard InChI
- InChI=1S/C21H16Cl2N4O2S/c1-29-15-8-6-14(7-9-15)27-18-5-3-2-4-17(18)25-21(27)30-12-19(28)26-20-16(23)10-13(22)11-24-20/h2-11H,12H2,1H3,(H,24,26,28)
- Stored Murcko scaffold
- n1ccccc1N[CH]CSc2nc3ccccc3n2-c4ccccc4
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.
- 22404620#50163
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.047
- 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 · 24791879