Molecule card · MolClass #46027
7967139
7967139: 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
- 7967139Mitochondrial Fusion · compound_name
- MolClass ID
- 46027
- InChIKey
- WXNWBOASHLBOMO-UHFFFAOYSA-N
- Canonical SMILES
- CCOCC(=O)Nc2nc1CC(C)(C)CC(=O)c1s2
- Standard InChI
- InChI=1S/C13H18N2O3S/c1-4-18-7-10(17)15-12-14-8-5-13(2,3)6-9(16)11(8)19-12/h4-7H2,1-3H3,(H,14,15,17)
- Stored Murcko scaffold
- n1csc2[CH]CCCc12
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
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.704
- 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 · 7967139