Molecule card · MolClass #48249
17416058
17416058: 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
- 17416058Mitochondrial Fusion · compound_name
- MolClass ID
- 48249
- InChIKey
- HGYAMJBKPQSFID-UKTHLTGXSA-N
- Canonical SMILES
- CC(NC(=O)C(=Cc1cccc(c1)[N+](=O)[O-])NC(=O)c2ccco2)C(=O)O
- Standard InChI
- InChI=1S/C17H15N3O7/c1-10(17(23)24)18-15(21)13(19-16(22)14-6-3-7-27-14)9-11-4-2-5-12(8-11)20(25)26/h2-10H,1H3,(H,18,21)(H,19,22)(H,23,24)/b13-9+
- Stored Murcko scaffold
- o1cccc1[CH]NC=Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.671
- 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 · 17416058