Molecule card · MolClass #43345
860325
860325: 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
- 860325Mitochondrial Fusion · compound_name
- MolClass ID
- 43345
- InChIKey
- NDSUCILDMAXMGL-DAXSKMNVSA-N
- Canonical SMILES
- COCCOC(=O)C=C1NC(=O)CS1
- Standard InChI
- InChI=1S/C8H11NO4S/c1-12-2-3-13-8(11)4-7-9-6(10)5-14-7/h4H,2-3,5H2,1H3,(H,9,10)/b7-4-
- Stored Murcko scaffold
- S1[CH]N[CH]C1
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
- 5
- 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
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.044
- 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 · 860325