Molecule card · MolClass #50721
17504063
17504063: 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
- 17504063Mitochondrial Fusion · compound_name
- MolClass ID
- 50721
- InChIKey
- YHAUVHBYEQIQKR-UHFFFAOYSA-N
- Canonical SMILES
- CC(CNC(=O)COc1ccccc1)OC(=O)Nc2ccc(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C18H18Cl2N2O4/c1-12(10-21-17(23)11-25-14-5-3-2-4-6-14)26-18(24)22-13-7-8-15(19)16(20)9-13/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,24)
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)CCN[CH]COc2ccccc2
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.05
- 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 · 17504063