Molecule card · MolClass #26451
858987
858987: 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
- 858987Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26451
- InChIKey
- ILFORBNGCZVANP-VIZOYTHASA-N
- Canonical SMILES
- C=CCc2cccc(C=Nn1cnnc1)c2(O)
- Standard InChI
- InChI=1S/C12H12N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-9,17H,1,4H2/b15-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 63.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.653
- 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 · 858987