Molecule card · MolClass #39964
24830205
24830205: 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
- 24830205Mitochondrial Fusion · compound_name
- MolClass ID
- 39964
- InChIKey
- ADQPDQYZTDSRTN-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(N)=C(C(c1ccc(F)cc1)=C(C#N)C2(=O))Br
- Standard InChI
- InChI=1S/C13H9BrFN3O/c1-18-12(17)11(14)10(9(6-16)13(18)19)7-2-4-8(15)5-3-7/h2-5H,17H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.132 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.117
- 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 · 24830205