Molecule card · MolClass #52092
4258085
4258085: 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
- 4258085Mitochondrial Fusion · compound_name
- MolClass ID
- 52092
- InChIKey
- LWYYFQZGYAFYQJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN(c1ccc2OCCOc2(c1))S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C17H17NO6S/c1-22-17(19)12-18(25(20,21)14-5-3-2-4-6-14)13-7-8-15-16(11-13)24-10-9-23-15/h2-8,11H,9-10,12H2,1H3
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)NSc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.333
- 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 · 4258085