Molecule card · MolClass #51431
14743086
14743086: 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
- 14743086Mitochondrial Fusion · compound_name
- MolClass ID
- 51431
- InChIKey
- LLEWJCQJNRCKQA-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(Br)s1)N2CCN(CC2)Cc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C16H17BrN2O4S2/c17-15-3-4-16(24-15)25(20,21)19-7-5-18(6-8-19)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3CCN(Sc4sccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.437
- 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 · 14743086