Molecule card · MolClass #35953
24834414
24834414: 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
- 24834414Mitochondrial Fusion · compound_name
- MolClass ID
- 35953
- InChIKey
- JEHQSUMOUVWRPC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1CSC2(CCC(=O)N12)(c3ccc(cc3)Br)
- Standard InChI
- InChI=1S/C13H12BrNO3S/c14-9-3-1-8(2-4-9)13-6-5-11(16)15(13)10(7-19-13)12(17)18/h1-4,10H,5-7H2,(H,17,18)
- Stored Murcko scaffold
- S1CCN2[CH]CCC12c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.016
- 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 · 24834414