Molecule card · MolClass #50056
22408289
22408289: 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
- 22408289Mitochondrial Fusion · compound_name
- MolClass ID
- 50056
- InChIKey
- UMIZGYKUUFZMGA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)Cc1c(cccc1Cl)Cl)Nc3ccccc3(c2ccccc2)
- Standard InChI
- InChI=1S/C22H17Cl2NO3/c23-18-10-6-11-19(24)17(18)13-22(27)28-14-21(26)25-20-12-5-4-9-16(20)15-7-2-1-3-8-15/h1-12H,13-14H2,(H,25,26)
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C[CH]Nc2ccccc2-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.
- 22408194#50030
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.692
- 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 · 22408289