Molecule card · MolClass #45863
4260030
4260030: 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
- 4260030Mitochondrial Fusion · compound_name
- MolClass ID
- 45863
- InChIKey
- MNPQWLRJCBDAHT-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc(C(=O)OC)c(NC(=O)CCC(=O)O)s1
- Standard InChI
- InChI=1S/C12H15NO5S/c1-3-7-6-8(12(17)18-2)11(19-7)13-9(14)4-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.462
- 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 · 4260030