Molecule card · MolClass #42372
24794617
24794617: 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
- 24794617Mitochondrial Fusion · compound_name
- MolClass ID
- 42372
- InChIKey
- WREVUESPBOJPAJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(C)n2(NC(=O)c1ccc(cc1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C13H13N3O3/c1-9-3-4-10(2)15(9)14-13(17)11-5-7-12(8-6-11)16(18)19/h3-8H,1-2H3,(H,14,17)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nn2cccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.139
- 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 · 24794617