Molecule card · MolClass #48316
14735798
14735798: 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
- 14735798Mitochondrial Fusion · compound_name
- MolClass ID
- 48316
- InChIKey
- JETGYDWCXAZVHU-HYARGMPZSA-N
- Canonical SMILES
- CCCN=C(C)c2c(O)n(nc2(c1ccccc1))c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C21H20N4OS/c1-3-13-22-14(2)18-19(15-9-5-4-6-10-15)24-25(20(18)26)21-23-16-11-7-8-12-17(16)27-21/h4-12,26H,3,13H2,1-2H3/b22-14+
- Stored Murcko scaffold
- n1c(sc2ccccc12)-n3nc(cc3)-c4ccccc4
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
- 4
- 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
- 91.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.8
- 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 · 14735798