Molecule card · MolClass #37211
857764
857764: 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
- 857764Mitochondrial Fusion · compound_name
- MolClass ID
- 37211
- InChIKey
- XVWZIGNGYDCYFP-UHFFFAOYSA-N
- Canonical SMILES
- CN1CC(=O)N(C)c2nc(n(C)c2(C1(=O)))Br
- Standard InChI
- InChI=1S/C9H11BrN4O2/c1-12-4-5(15)13(2)7-6(8(12)16)14(3)9(10)11-7/h4H2,1-3H3
- Stored Murcko scaffold
- n1c[nH]c2[CH][N]C[CH][N]c12
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.
No other molecules currently have this stored scaffold.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.113 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.317
- 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 · 857764