Molecule card · MolClass #44352
17514864
17514864: 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
- 17514864Mitochondrial Fusion · compound_name
- MolClass ID
- 44352
- InChIKey
- HCAMUPBLNRWVKT-CAOOACKPSA-N
- Canonical SMILES
- CC(C)(C)C2=NN=C(NN=Cc1ccc(cc1)Br)N(N)C2(=O)
- Standard InChI
- InChI=1S/C14H17BrN6O/c1-14(2,3)11-12(22)21(16)13(20-18-11)19-17-8-9-4-6-10(15)7-5-9/h4-8H,16H2,1-3H3,(H,19,20)/b17-8+
- Stored Murcko scaffold
- n1nc(ncc1)NN=Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.979
- 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 · 17514864