Molecule card · MolClass #46992
24797027
24797027: 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
- 24797027Mitochondrial Fusion · compound_name
- MolClass ID
- 46992
- InChIKey
- VNUHGJFWJAIONI-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC(c1ccc(C)cc1)c2cc(c3cccnc3(c2(O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H17N3O4/c1-11-5-7-13(8-6-11)17(21-12(2)23)15-10-16(22(25)26)14-4-3-9-20-18(14)19(15)24/h3-10,17,24H,1-2H3,(H,21,23)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.45
- 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 · 24797027