Molecule card · MolClass #34510
26726748
26726748: 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
- 26726748Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34510
- InChIKey
- Not recorded
- Canonical SMILES
- COc4ccccc4(C1CCN(CC1)Cc3c(C)[nH]c2ccccc23)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)C2CCN(Cc3c[nH]c4ccccc43)CC2
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.
- LOPAC 01023#674
- 133633#9642
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.276
- 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 · 26726748