Molecule card · MolClass #48255
851693
851693: 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
- 851693Mitochondrial Fusion · compound_name
- MolClass ID
- 48255
- InChIKey
- YJTIBKAOZXCIGQ-CMDGGOBGSA-N
- Canonical SMILES
- COCCOC(=O)C3=C(C)N=C1N(C(=O)CCS1)C3(C=Cc2ccccc2)
- Standard InChI
- InChI=1S/C20H22N2O4S/c1-14-18(19(24)26-12-11-25-2)16(9-8-15-6-4-3-5-7-15)22-17(23)10-13-27-20(22)21-14/h3-9,16H,10-13H2,1-2H3/b9-8+
- Stored Murcko scaffold
- N=1C=CC(C=Cc2ccccc2)N3[CH]CCSC13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.9
- 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 · 851693