Molecule card · MolClass #37824
7967088
7967088: 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
- 7967088Mitochondrial Fusion · compound_name
- MolClass ID
- 37824
- InChIKey
- KZCICLYNPDKLBJ-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCc3nn(CC(=O)Nc1c(F)cc(F)cc1Br)cc3(C2)
- Standard InChI
- InChI=1S/C16H16BrF2N3O/c1-9-2-3-14-10(4-9)7-22(21-14)8-15(23)20-16-12(17)5-11(18)6-13(16)19/h5-7,9H,2-4,8H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1c2c(cn1C[CH]Nc3ccccc3)CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.898
- 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 · 7967088