Molecule card · MolClass #50879
17416220
17416220: 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
- 17416220Mitochondrial Fusion · compound_name
- MolClass ID
- 50879
- InChIKey
- DIEHKEGWHSKJJZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)Nc1ccc(cc1)C(=O)NNC(=O)CCCOc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C21H23Cl2N3O4/c1-13(2)20(28)24-16-8-5-14(6-9-16)21(29)26-25-19(27)4-3-11-30-18-10-7-15(22)12-17(18)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)
- Stored Murcko scaffold
- O(c1ccccc1)CCC[CH]NN[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.264
- 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 · 17416220