Molecule card · MolClass #52007
7969944
7969944: 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
- 7969944Mitochondrial Fusion · compound_name
- MolClass ID
- 52007
- InChIKey
- RJFWCGLEYWNSGE-HIASSRJUSA-N
- Canonical SMILES
- C=CCN4C(=O)C(=C2C(=O)Nc1ccccc12)SC4(=Nc3ccc(O)cc3)
- Standard InChI
- InChI=1S/C20H15N3O3S/c1-2-11-23-19(26)17(16-14-5-3-4-6-15(14)22-18(16)25)27-20(23)21-12-7-9-13(24)10-8-12/h2-10,24H,1,11H2,(H,22,25)/b17-16+,21-20+
- Stored Murcko scaffold
- [N]1[CH]C(SC1=Nc2ccccc2)=C3[CH]Nc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.347
- 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 · 7969944