Molecule card · MolClass #39120
17387644
17387644: 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
- 17387644Mitochondrial Fusion · compound_name
- MolClass ID
- 39120
- InChIKey
- MDXFEMWILDOLDW-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(O)(N(N=1)C(=O)c2c(cnn2(C))Br)C(F)(F)F
- Standard InChI
- InChI=1S/C10H10BrF3N4O2/c1-5-3-9(20,10(12,13)14)18(16-5)8(19)7-6(11)4-15-17(7)2/h4,20H,3H2,1-2H3
- Stored Murcko scaffold
- n1ccc([CH]N2N=CCC2)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.111 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.629
- 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 · 17387644