Molecule card · MolClass #38190
14732015
14732015: 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
- 14732015Mitochondrial Fusion · compound_name
- MolClass ID
- 38190
- InChIKey
- XARPXQHLXBDUIB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)NCc1cccnc1)n2nc(c(c2(C))Br)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H14BrN5O3/c1-8-11(14)12(19(21)22)17-18(8)9(2)13(20)16-7-10-4-3-5-15-6-10/h3-6,9H,7H2,1-2H3,(H,16,20)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]Cn2nccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.959
- 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 · 14732015