Molecule card · MolClass #43087
844137
844137: 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
- 844137Mitochondrial Fusion · compound_name
- MolClass ID
- 43087
- InChIKey
- SGQASDQAXZPMHI-UHFFFAOYSA-N
- Canonical SMILES
- CCc4c(C)nc(N)n1c4(nnc1SCC(=O)N3CCCc2ccccc23)
- Standard InChI
- InChI=1S/C19H22N6OS/c1-3-14-12(2)21-18(20)25-17(14)22-23-19(25)27-11-16(26)24-10-6-8-13-7-4-5-9-15(13)24/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H2,20,21)
- Stored Murcko scaffold
- n1nc2ccncn2c1SC[CH]N3c4ccccc4CCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.221
- 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 · 844137