Molecule card · MolClass #32118
24800216
24800216: 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
- 24800216Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32118
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)c6[nH]ncc6(C3CC5CN(Cc2ccccc2(C))C(=O)C45(CCCN34))
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(c([nH]1)-c2ccccc2)C3N4CCCC54[CH]N(Cc6ccccc6)CC5C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.396
- 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 · 24800216