Molecule card · MolClass #50314
17517050
17517050: 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
- 17517050Mitochondrial Fusion · compound_name
- MolClass ID
- 50314
- InChIKey
- CWWUBTOPWWJRJX-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cn2)Cl
- Standard InChI
- InChI=1S/C18H20ClN3O/c1-12(2)13-6-5-7-14(10-13)18(3,4)22-17(23)21-16-9-8-15(19)11-20-16/h5-11H,1H2,2-4H3,(H2,20,21,22,23)
- Stored Murcko scaffold
- n1ccccc1N[CH]NCc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.825 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.689
- 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 · 17517050