Molecule card · MolClass #50037
22409490
22409490: 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
- 22409490Mitochondrial Fusion · compound_name
- MolClass ID
- 50037
- InChIKey
- TYDPCFOMBQFAFW-UHFFFAOYSA-N
- Canonical SMILES
- CCCN(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)Nc2ccc(F)c(F)c2(F)
- Standard InChI
- InChI=1S/C19H18Cl2F3N3O2/c1-2-5-27(9-16(28)25-13-7-11(20)6-12(21)8-13)10-17(29)26-15-4-3-14(22)18(23)19(15)24/h3-4,6-8H,2,5,9-10H2,1H3,(H,25,28)(H,26,29)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CNC[CH]Nc2ccccc2
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.
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
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.047
- 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 · 22409490