Molecule card · MolClass #27785
22412017
22412017: 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
- 22412017Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27785
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1(OC))c5[nH]nc4OC(N)=C(C#N)C3(C(=O)N(CC(=O)O)c2ccccc23)c45
- Standard InChI
- null
- Stored Murcko scaffold
- [N]1[CH]C2(C=COc3n[nH]c(-c4ccccc4)c32)c5ccccc15
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.
- 22412017#37227
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.265
- 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 · 22412017