Molecule card · MolClass #42329
861648
861648: 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
- 861648Mitochondrial Fusion · compound_name
- MolClass ID
- 42329
- InChIKey
- SMGFRJZXRIDDIV-UHFFFAOYSA-N
- Canonical SMILES
- c1coc(c1)c4nnc3n4(nc(c2ccc(o2)Br)s3)
- Standard InChI
- InChI=1S/C11H5BrN4O2S/c12-8-4-3-7(18-8)10-15-16-9(6-2-1-5-17-6)13-14-11(16)19-10/h1-5H
- Stored Murcko scaffold
- n1nc(-c2occc2)n3nc(sc13)-c4occc4
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.
- 853208#48546
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
- 97.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.276
- 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 · 861648