Molecule card · MolClass #52473
850199
850199: 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
- 850199Mitochondrial Fusion · compound_name
- MolClass ID
- 52473
- InChIKey
- FNNYPVYMHDJCPQ-UHFFFAOYSA-N
- Canonical SMILES
- COCCN2C(=O)c5c1CCCc1sc5(N=C2SCc3nnc(o3)c4ccccc4)
- Standard InChI
- InChI=1S/C21H20N4O3S2/c1-27-11-10-25-20(26)17-14-8-5-9-15(14)30-19(17)22-21(25)29-12-16-23-24-18(28-16)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)CSc3ncc4c(n3)sc5c4CCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.226
- 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 · 850199