Molecule card · MolClass #28306
863798
863798: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 863798Antifungal Pump Inhibitors · compound_name863798Mitochondrial Fusion · compound_name
- MolClass ID
- 28306
- InChIKey
- ZKZDIHSYTZBNGV-UHFFFAOYSA-N
- Canonical SMILES
- On2cnnc2(c1ccccc1)
- Standard InChI
- InChI=1S/C8H7N3O/c12-11-6-9-10-8(11)7-4-2-1-3-5-7/h1-6,12H
- Stored Murcko scaffold
- n1nc([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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 161.161 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.925
- 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 · 863798
Mitochondrial Fusion
Dataset #19 · 863798