Molecule card · MolClass #52069
4259325
4259325: 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
- 4259325Mitochondrial Fusion · compound_name
- MolClass ID
- 52069
- InChIKey
- RZKVSQRQJQUEKE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)S(=O)(=O)Nc2ccc(O)c3ccccc23
- Standard InChI
- InChI=1S/C18H17NO5S/c1-23-12-7-10-17(24-2)18(11-12)25(21,22)19-15-8-9-16(20)14-6-4-3-5-13(14)15/h3-11,19-20H,1-2H3
- Stored Murcko scaffold
- S(Nc1cccc2ccccc21)c3ccccc3
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.
- 17514252#34990
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.405
- 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 · 4259325