Molecule card · MolClass #36843
22400883
22400883: 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
- 22400883Mitochondrial Fusion · compound_name
- MolClass ID
- 36843
- InChIKey
- BUOLDNZXUBADKY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)C(=C1)C=3CCCN4C(=O)CN(CCc2ccccc2)C(=O)C=34
- Standard InChI
- InChI=1S/C22H20N2O4/c25-16-8-9-19(26)18(13-16)17-7-4-11-24-20(27)14-23(22(28)21(17)24)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2
- Stored Murcko scaffold
- c1ccc(cc1)C2=C3[CH]N(C[CH]N3CCC2)CCc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.719
- 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 · 22400883