Molecule card · MolClass #43038
22409460
22409460: 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
- 22409460Mitochondrial Fusion · compound_name
- MolClass ID
- 43038
- InChIKey
- RCKQARWJEOWTJP-RVDMUPIBSA-N
- Canonical SMILES
- Cc3ccsc3(C=C(C#N)C(=O)NC2=C(C)N(C)N(c1ccccc1)C2(=O))
- Standard InChI
- InChI=1S/C20H18N4O2S/c1-13-9-10-27-17(13)11-15(12-21)19(25)22-18-14(2)23(3)24(20(18)26)16-7-5-4-6-8-16/h4-11H,1-3H3,(H,22,25)/b15-11+
- Stored Murcko scaffold
- s1cccc1C=C[CH]NC2=CNN([CH]2)c3ccccc3
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
- 104.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.202
- 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 · 22409460