Molecule card · MolClass #36397
22413111
22413111: 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
- 22413111Mitochondrial Fusion · compound_name
- MolClass ID
- 36397
- InChIKey
- XAOBVVKZWPXIHK-RIYZIHGNSA-N
- Canonical SMILES
- CC(Cn1cnc(n1)[N+](=O)[O-])=NNC(=O)c2ccncc2
- Standard InChI
- InChI=1S/C11H11N7O3/c1-8(6-17-7-13-11(16-17)18(20)21)14-15-10(19)9-2-4-12-5-3-9/h2-5,7H,6H2,1H3,(H,15,19)/b14-8+
- Stored Murcko scaffold
- n1ccc(cc1)[CH]NN=CCn2ncnc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.786
- 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.
Mitochondrial Fusion
Dataset #19 · 22413111