Molecule card · MolClass #37232
4250549
4250549: 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
- 4250549Mitochondrial Fusion · compound_name
- MolClass ID
- 37232
- InChIKey
- WIRRDWCHYBGZTC-UHFFFAOYSA-N
- Canonical SMILES
- CCSc1nnc2c3cc(ccc3(N=COc2(n1)))Br
- Standard InChI
- InChI=1S/C12H9BrN4OS/c1-2-19-12-15-11-10(16-17-12)8-5-7(13)3-4-9(8)14-6-18-11/h3-6H,2H2,1H3
- Stored Murcko scaffold
- n1nc-2c(nc1)OC=Nc3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.828
- 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 · 4250549