Molecule card · MolClass #52351
861709
861709: 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
- 861709Mitochondrial Fusion · compound_name
- MolClass ID
- 52351
- InChIKey
- NRHTZNKUVVSOLR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c3nnc(n3(Cc2ccco2))SCc4ccc(cc4Cl)Cl
- Standard InChI
- InChI=1S/C19H14Cl2N4OS/c20-14-7-6-13(16(21)10-14)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-15-4-3-9-26-15/h1-10H,11-12H2
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n(c1SCc3ccccc3)Cc4occc4
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.
- 17388459#51257
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.991
- 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 · 861709