Molecule card · MolClass #38230
864564
864564: 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
- 864564Mitochondrial Fusion · compound_name
- MolClass ID
- 38230
- InChIKey
- VXOBHIRWZAYFQY-YPKPFQOOSA-N
- Canonical SMILES
- C=CCN2C1CS(=O)(=O)CC1SC2(=NC(=O)CCCC(=O)O)
- Standard InChI
- InChI=1S/C13H18N2O5S2/c1-2-6-15-9-7-22(19,20)8-10(9)21-13(15)14-11(16)4-3-5-12(17)18/h2,9-10H,1,3-8H2,(H,17,18)/b14-13-
- Stored Murcko scaffold
- S1[CH]NC2CSCC12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.008
- 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 · 864564