Molecule card · MolClass #27280
861898
861898: 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
- 861898Antifungal Pump Inhibitors · compound_name861898Mitochondrial Fusion · compound_name
- MolClass ID
- 27280
- InChIKey
- OIKHAEWMZYEHPP-XVNBXDOJSA-O
- Canonical SMILES
- Cn1c[n+](C)cc1(C=NO)
- Standard InChI
- InChI=1S/C6H9N3O/c1-8-4-6(3-7-10)9(2)5-8/h3-5H,1-2H3/p+1/b7-3+
- Stored Murcko scaffold
- c1c[nH+]c[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 41.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 140.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.342
- 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 · 861898
Mitochondrial Fusion
Dataset #19 · 861898