Molecule card · MolClass #48495
17409324
17409324: 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
- 17409324Mitochondrial Fusion · compound_name
- MolClass ID
- 48495
- InChIKey
- BEBIODKFBNRMEG-QLKAYGNNSA-N
- Canonical SMILES
- Nn2cnnc2(NN=Cc1cc(cc(c1(O))Br)Br)
- Standard InChI
- InChI=1S/C9H8Br2N6O/c10-6-1-5(8(18)7(11)2-6)3-13-15-9-16-14-4-17(9)12/h1-4,18H,12H2,(H,15,16)/b13-3+
- Stored Murcko scaffold
- n1nc(NN=Cc2ccccc2)[nH]c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.007 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.413
- 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 · 17409324