Molecule card · MolClass #28544
26664947
26664947: 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
- 26664947Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28544
- InChIKey
- Not recorded
- Canonical SMILES
- COC5C(OC(=O)c1ccc(C)[nH]1)C(O)C(Oc4ccc3C(O)=C(NC(=O)c2ccc(O)c(CC=C(C)C)c2)C(=O)Oc3c4Cl)OC5(C)(C)
- Standard InChI
- null
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccc(OC3OCCC(O[CH]c4ccc[nH]4)C3)cc12)N[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 185.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 697.129 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.303
- 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 · 26664947