Molecule card · MolClass #44521
22416915
22416915: 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
- 22416915Mitochondrial Fusion · compound_name
- MolClass ID
- 44521
- InChIKey
- JUXCRMPAZJANBT-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCC2OC(OC(C)=O)C(NC(=O)c1cccnc1)C(OC(C)=O)C2(OC(C)=O)
- Standard InChI
- InChI=1S/C20H24N2O10/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(20(32-15)31-13(4)26)22-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,27)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NC2COCCC2
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 156.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.221
- 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 · 22416915