Molecule card · MolClass #42277
24831099
24831099: 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
- 24831099Mitochondrial Fusion · compound_name
- MolClass ID
- 42277
- InChIKey
- QSFIEXIXAROJPM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2noc(C)c2(N=Nc1ccc(cc1(C(=O)O))Br)
- Standard InChI
- InChI=1S/C12H10BrN3O3/c1-6-11(7(2)19-16-6)15-14-10-4-3-8(13)5-9(10)12(17)18/h3-5H,1-2H3,(H,17,18)
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2cnoc2
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.
- 22412785#31586
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.13 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.017
- 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 · 24831099