Molecule card · MolClass #30246
859656
859656: 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
- 859656Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30246
- InChIKey
- Not recorded
- Canonical SMILES
- COCc3n[nH]c4OC(N)=C(C#N)C(c2ccnc1ccccc12)c34
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2c(OC=CC2c3ccnc4ccccc43)[nH]1
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.
- 859656#35967
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.124
- 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 · 859656