Molecule card · MolClass #42102
4241129
4241129: 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
- 4241129Mitochondrial Fusion · compound_name
- MolClass ID
- 42102
- InChIKey
- PBWQQQLCZDQSET-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC(=O)CCS(=O)(=O)c1ccc(Br)s1
- Standard InChI
- InChI=1S/C10H14BrNO3S2/c1-7(2)12-9(13)5-6-17(14,15)10-4-3-8(11)16-10/h3-4,7H,5-6H2,1-2H3,(H,12,13)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this 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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.176
- 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 · 4241129