Molecule card · MolClass #38795
866122
866122: 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
- 866122Mitochondrial Fusion · compound_name
- MolClass ID
- 38795
- InChIKey
- ISIOXVRMGJKTOA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OCc5nn4c(Cn3nnc2ccccc23)nnc4s5
- Standard InChI
- InChI=1S/C17H13N7OS/c1-2-6-12(7-3-1)25-11-16-21-24-15(19-20-17(24)26-16)10-23-14-9-5-4-8-13(14)18-22-23/h1-9H,10-11H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)COc3ccccc3)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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.502
- 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 · 866122