Molecule card · MolClass #46759
22400757
22400757: 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
- 22400757Mitochondrial Fusion · compound_name
- MolClass ID
- 46759
- InChIKey
- UVUDBZQWUSSZKF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3C(NN=C3(C(=O)c2ccc(cc2)Cl))C(=O)OC
- Standard InChI
- InChI=1S/C19H17ClN2O4/c1-25-14-9-5-11(6-10-14)15-16(21-22-17(15)19(24)26-2)18(23)12-3-7-13(20)8-4-12/h3-10,15,17,22H,1-2H3
- Stored Murcko scaffold
- N=1NCC(C1[CH]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.
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
- 76.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.803 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.281
- 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 · 22400757