Molecule card · MolClass #49932
22412707
22412707: 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
- 22412707Mitochondrial Fusion · compound_name
- MolClass ID
- 49932
- InChIKey
- UCMMLUOVWVNVDJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=NNc2ccccc2(C(=O)O))c3ccc(cc3)OC
- Standard InChI
- InChI=1S/C22H20N2O4/c1-27-17-11-7-15(8-12-17)21(16-9-13-18(28-2)14-10-16)24-23-20-6-4-3-5-19(20)22(25)26/h3-14,23H,1-2H3,(H,25,26)
- Stored Murcko scaffold
- N(Nc1ccccc1)=C(c2ccccc2)c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.073
- 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 · 22412707