Molecule card · MolClass #50344
17515900
17515900: 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
- 17515900Mitochondrial Fusion · compound_name
- MolClass ID
- 50344
- InChIKey
- FEFGUOLLTSDSHQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCN(CC(=O)Nc1cccc(c1)Br)CC(=O)Nc2ccc(F)c(F)c2(F)
- Standard InChI
- InChI=1S/C19H19BrF3N3O2/c1-2-8-26(10-16(27)24-13-5-3-4-12(20)9-13)11-17(28)25-15-7-6-14(21)18(22)19(15)23/h3-7,9H,2,8,10-11H2,1H3,(H,24,27)(H,25,28)
- 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
- 458.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.601
- 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 · 17515900