Molecule card · MolClass #45869
14732121
14732121: 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
- 14732121Mitochondrial Fusion · compound_name
- MolClass ID
- 45869
- InChIKey
- MYTDAHSTLWGUTO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCS(=O)(=O)c1ccc(Br)s1)NC2CCCC2
- Standard InChI
- InChI=1S/C12H16BrNO3S2/c13-10-5-6-12(18-10)19(16,17)8-7-11(15)14-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,14,15)
- Stored Murcko scaffold
- s1cccc1SCC[CH]NC2CCCC2
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
- 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
- 366.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.552
- 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 · 14732121