Molecule card · MolClass #45459
24830436
24830436: 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
- 24830436Mitochondrial Fusion · compound_name
- MolClass ID
- 45459
- InChIKey
- QXJUUUWCSUGPIC-VQHVLOKHSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(o1)c2ccccc2[N+](=O)[O-])c3ccco3
- Standard InChI
- InChI=1S/C17H11NO5/c19-15(17-6-3-11-22-17)9-7-12-8-10-16(23-12)13-4-1-2-5-14(13)18(20)21/h1-11H/b9-7+
- Stored Murcko scaffold
- o1cccc1[CH]C=Cc2oc(cc2)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.093
- 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 · 24830436