Molecule card · MolClass #50267
22400791
22400791: 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
- 22400791Mitochondrial Fusion · compound_name
- MolClass ID
- 50267
- InChIKey
- KOZCVQYOZANPKQ-FYJGNVAPSA-N
- Canonical SMILES
- CCN4C(=O)C(=Cc2c(ccc1ccccc12)OCc3ccc(cc3)C(=O)O)SC4(=O)
- Standard InChI
- InChI=1S/C24H19NO5S/c1-2-25-22(26)21(31-24(25)29)13-19-18-6-4-3-5-16(18)11-12-20(19)30-14-15-7-9-17(10-8-15)23(27)28/h3-13H,2,14H2,1H3,(H,27,28)/b21-13+
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=Cc2c(OCc3ccccc3)ccc4ccccc42
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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.542
- 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 · 22400791