Molecule card · MolClass #50339
17516092
17516092: 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
- 17516092Mitochondrial Fusion · compound_name
- MolClass ID
- 50339
- InChIKey
- IUCDOPHSJXCCHP-YBFXNURJSA-N
- Canonical SMILES
- Cc2cc(NN=Cc1ccccc1Br)nc3ccccc23
- Standard InChI
- InChI=1S/C17H14BrN3/c1-12-10-17(20-16-9-5-3-7-14(12)16)21-19-11-13-6-2-4-8-15(13)18/h2-11H,1H3,(H,20,21)/b19-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc3ccccc3cc2
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.
- 24830830#48973
- 22407463#50091
- 17415488#50871
- Cc1cc(NN=Cc2ccccc2O)nc2ccccc12#153355
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.407
- 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 · 17516092