Molecule card · MolClass #47311
850642
850642: 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
- 850642Mitochondrial Fusion · compound_name
- MolClass ID
- 47311
- InChIKey
- HOMMVERZIPMCBN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nnc2cc(nn2(c1(C)))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C15H13BrN4O2/c1-3-22-15(21)14-9(2)20-13(17-18-14)8-12(19-20)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- n1nc2cc(nn2cc1)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.128
- 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 · 850642