Molecule card · MolClass #40431
17406691
17406691: 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
- 17406691Mitochondrial Fusion · compound_name
- MolClass ID
- 40431
- InChIKey
- JDFLUIRVRVBHRA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(c1cccc(c1)Br)c3cn(nc23)c4ccccc4Cl
- Standard InChI
- InChI=1S/C18H12BrClN4/c1-11-17-14(10-24(23-17)16-8-3-2-7-15(16)20)18(22-21-11)12-5-4-6-13(19)9-12/h2-10H,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3cn(nc3c1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.672 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.513
- 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 · 17406691