Molecule card · MolClass #49790
24782792
24782792: 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
- 24782792Mitochondrial Fusion · compound_name
- MolClass ID
- 49790
- InChIKey
- PAOOQRRWBZDBPN-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)Nc3c4ccccc4(nc2ccccc23)
- Standard InChI
- InChI=1S/C19H13N3O2/c23-22(24)14-11-9-13(10-12-14)20-19-15-5-1-3-7-17(15)21-18-8-4-2-6-16(18)19/h1-12H,(H,20,21)
- Stored Murcko scaffold
- n1c2ccccc2c(Nc3ccccc3)c4ccccc14
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.
- LOPAC 00698#144
- 53478-38-9#2850
- 145531-22-2#3282
- 64894-89-9#3544
- 89873-24-5#4076
- 75776-00-0#4110
- 110004-96-1#4671
- 58658-11-0#4804
- 106063-42-7#5213
- 110021-94-8#5618
- 64894-90-2#5638
- 61421-82-7#6209
- 110004-65-4#6384
- 61421-83-8#7072
- 145531-23-3#7425
- 145531-24-4#7431
- 110004-69-8#7477
- 80266-02-0#7492
- Cl.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12#151998
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.584
- 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 · 24782792