Molecule card · MolClass #25612
863205
863205: 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
- 863205Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25612
- InChIKey
- Not recorded
- Canonical SMILES
- CC1(C)(Cc3c(CO1)c([nH]c2nnc(N)c23)c4ccco4)
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc-2[nH]c(-c3occc3)c4c(c2c1)CCOC4
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.
- 863205#35908
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.121
- 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 · 863205