Molecule card · MolClass #41039
17403353
17403353: 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
- 17403353Mitochondrial Fusion · compound_name
- MolClass ID
- 41039
- InChIKey
- OQWWABIXMUFBIU-UHFFFAOYSA-N
- Canonical SMILES
- CC(CNc1ccc(cc1)[N+](=O)[O-])Oc2nonc2(C)
- Standard InChI
- InChI=1S/C12H14N4O4/c1-8(19-12-9(2)14-20-15-12)7-13-10-3-5-11(6-4-10)16(17)18/h3-6,8,13H,7H2,1-2H3
- Stored Murcko scaffold
- n1onc(OCCNc2ccccc2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 103.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.235
- 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 · 17403353