Molecule card · MolClass #50099
22407232
22407232: 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
- 22407232Mitochondrial Fusion · compound_name
- MolClass ID
- 50099
- InChIKey
- QDRCCHBMMLQUME-HMMYKYKNSA-N
- Canonical SMILES
- N#CC(=Cc1cccc(c1)NC(=O)c2ccccc2Cl)C(=O)NCCc3ccccc3
- Standard InChI
- InChI=1S/C25H20ClN3O2/c26-23-12-5-4-11-22(23)25(31)29-21-10-6-9-19(16-21)15-20(17-27)24(30)28-14-13-18-7-2-1-3-8-18/h1-12,15-16H,13-14H2,(H,28,30)(H,29,31)/b20-15+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2cccc(C=C[CH]NCCc3ccccc3)c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.899 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.801
- 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 · 22407232