Molecule card · MolClass #38779
865990
865990: 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
- 865990Mitochondrial Fusion · compound_name
- MolClass ID
- 38779
- InChIKey
- AICXERJZAYCHGW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc5c(c1)nnn5(Cc4nnc3n4(nc(Cc2ccc(cc2)Cl)s3))
- Standard InChI
- InChI=1S/C17H12ClN7S/c18-12-7-5-11(6-8-12)9-16-22-25-15(20-21-17(25)26-16)10-24-14-4-2-1-3-13(14)19-23-24/h1-8H,9-10H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)Cc3ccccc3)Cn4nnc5ccccc54
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.
- 865382#38104
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.844 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.254
- 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 · 865990