Molecule card · MolClass #44142
22415958
22415958: 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
- 22415958Mitochondrial Fusion · compound_name
- MolClass ID
- 44142
- InChIKey
- PTSWUJNZLIOELF-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc2C(=O)C(=COc2(cc1(OC(C)C(=O)NCCO)))c3nc(C)cs3
- Standard InChI
- InChI=1S/C20H22N2O5S/c1-4-13-7-14-17(8-16(13)27-12(3)19(25)21-5-6-23)26-9-15(18(14)24)20-22-11(2)10-28-20/h7-10,12,23H,4-6H2,1-3H3,(H,21,25)
- Stored Murcko scaffold
- n1ccsc1C2=COc3ccccc3[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.886
- 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 · 22415958