Molecule card · MolClass #26491
11532974
11532974: 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
- 11532974Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26491
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)(O)C5OC6CCC3(C)(C(O)(CCC2Cc1c4ccccc4([nH]c1C23(C)))C6(=CC5(=O)))
- Standard InChI
- null
- Stored Murcko scaffold
- O1C[CH]C=C2C1CCC3C2CCC4Cc5c6ccccc6[nH]c5C43
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.
- 11532974#51938
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.912
- 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 · 11532974