Molecule card · MolClass #43657
24834601
24834601: 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
- 24834601Mitochondrial Fusion · compound_name
- MolClass ID
- 43657
- InChIKey
- JCEWTBKLLBBLQY-KHPPLWFESA-N
- Canonical SMILES
- O=C(Nc1ccccc1)C(=C2CCCN2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H13N3O3/c16-12(14-9-5-2-1-3-6-9)11(15(17)18)10-7-4-8-13-10/h1-3,5-6,13H,4,7-8H2,(H,14,16)/b11-10-
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C=C2NCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.859
- 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 · 24834601