Molecule card · MolClass #36550
4252127
4252127: 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
- 4252127Mitochondrial Fusion · compound_name
- MolClass ID
- 36550
- InChIKey
- VWGXEKBLZBTYKZ-CCEZHUSRSA-N
- Canonical SMILES
- CCOCCOC(O)=C2C(C)=Nc1ccc(C)cc1S2
- Standard InChI
- InChI=1S/C15H19NO3S/c1-4-18-7-8-19-15(17)14-11(3)16-12-6-5-10(2)9-13(12)20-14/h5-6,9,17H,4,7-8H2,1-3H3/b15-14+
- Stored Murcko scaffold
- N1=C[CH]Sc2ccccc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3
- 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 · 4252127