Molecule card · MolClass #42589
24807664
24807664: 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
- 24807664Mitochondrial Fusion · compound_name
- MolClass ID
- 42589
- InChIKey
- QZTGFZAJZYXXAE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ncc(n2(CCOC(=O)c1ccc(cc1)Br))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H12BrN3O4/c1-9-15-8-12(17(19)20)16(9)6-7-21-13(18)10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CCO[CH]c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.156 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.112
- 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 · 24807664