Molecule card · MolClass #33190
24812928
24812928: 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
- 24812928Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33190
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(c(c1)OC)N5C(=O)c3c2CCCc2sc3N(CC(=O)Nc4cc(C)[nH]n4)C5(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]ccc1N[CH]CN2[CH]N([CH]c3c2sc4c3CCC4)c5ccccc5
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.
- 24812928#44468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.73
- 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 · 24812928