Molecule card · MolClass #40650
24834441
24834441: 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
- 24834441Mitochondrial Fusion · compound_name
- MolClass ID
- 40650
- InChIKey
- CDJUOYCXIPSIMX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc[n+]([O-])c1)Nc2c(cc(cc2Br)[N+](=O)[O-])Br
- Standard InChI
- InChI=1S/C14H9Br2N3O6/c15-10-4-9(19(23)24)5-11(16)13(10)17-12(20)7-25-14(21)8-2-1-3-18(22)6-8/h1-6H,7H2,(H,17,20)
- Stored Murcko scaffold
- O([CH]c1ccc[nH+]c1)C[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.045 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.497
- 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 · 24834441