Molecule card · MolClass #47799
4244676
4244676: 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
- 4244676Mitochondrial Fusion · compound_name
- MolClass ID
- 47799
- InChIKey
- HLZQEYPUHRWEAB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCS(=O)(=O)c1cccs1)NC2CCCCCC2
- Standard InChI
- InChI=1S/C14H21NO3S2/c16-13(15-12-6-3-1-2-4-7-12)9-11-20(17,18)14-8-5-10-19-14/h5,8,10,12H,1-4,6-7,9,11H2,(H,15,16)
- Stored Murcko scaffold
- s1cccc1SCC[CH]NC2CCCCCC2
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
- 315.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.267
- 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 · 4244676