Molecule card · MolClass #38979
24825506
24825506: 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
- 24825506Mitochondrial Fusion · compound_name
- MolClass ID
- 38979
- InChIKey
- KUOBAYCAKMRTMI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1cccc[n+]1([O-]))Nc2c(cc(cc2Br)[N+](=O)[O-])Br
- Standard InChI
- InChI=1S/C13H9Br2N3O4S/c14-9-5-8(18(21)22)6-10(15)13(9)16-11(19)7-23-12-3-1-2-4-17(12)20/h1-6H,7H2,(H,16,19)
- Stored Murcko scaffold
- S(c1cccc[nH+]1)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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.102 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.127
- 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 · 24825506