Molecule card · MolClass #45510
24804069
24804069: 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
- 24804069Mitochondrial Fusion · compound_name
- MolClass ID
- 45510
- InChIKey
- MUQKQSJCEVWZCU-ZSOIEALJSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3=NC(=O)C(=Cc2cc(O)c(O)c(c2)Br)S3
- Standard InChI
- InChI=1S/C17H12BrNO3S/c1-9-2-4-11(5-3-9)17-19-16(22)14(23-17)8-10-6-12(18)15(21)13(20)7-10/h2-8,20-21H,1H3/b14-8-
- Stored Murcko scaffold
- N=1[CH]C(SC1c2ccccc2)=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.
- 17412330#35168
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.689
- 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 · 24804069