Molecule card · MolClass #50297
17516844
17516844: 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
- 17516844Mitochondrial Fusion · compound_name
- MolClass ID
- 50297
- InChIKey
- RQABYHLIAJVIRI-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn1c(nnc1SCc2csc(n2)c3ccc(C)cc3)c4ccccc4(OC)
- Standard InChI
- InChI=1S/C23H22N4OS2/c1-4-13-27-21(19-7-5-6-8-20(19)28-3)25-26-23(27)30-15-18-14-29-22(24-18)17-11-9-16(2)10-12-17/h4-12,14H,1,13,15H2,2-3H3
- Stored Murcko scaffold
- n1nc([nH]c1SCc2nc(sc2)-c3ccccc3)-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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.58 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.939
- 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 · 17516844