Molecule card · MolClass #30031
26659503
26659503: 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
- 26659503Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30031
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)c2ccccc2(N=Nc1c(N)[nH]nc1(O))
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Nc1cn[nH]c1)c2ccccc2
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.
- 17513989#27059
- 17407226#29268
- 14738896#31477
- 49670577#32303
- 17513989#46135
- 17407226#46271
- Cn1nc(C)c(N=Nc2ccc(C)cc2)c1O#154426
- Cn1nc(C)c(N=Nc2ccc(Cl)cc2)c1O#154434
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.194
- 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 · 26659503