Molecule card · MolClass #50384
17514542
17514542: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17514542Mitochondrial Fusion · compound_name
- MolClass ID
- 50384
- InChIKey
- PNDQJUVRRFIFTM-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ncnc3c1c(cn3(c2ccc(cc2)Br))c4ccccc4
- Standard InChI
- InChI=1S/C18H12BrN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
- Stored Murcko scaffold
- n1cnc2c(c1)c(cn2-c3ccccc3)-c4ccccc4
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.
- 1601331#16235
- 1383366#16867
- K405-0007#24854
- OCCCNc1ncnc2n(cc(c3ccccc3)c12)c1ccc(Br)cc1#151705
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.458
- 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 · 17514542
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM722