Molecule card · MolClass #46758
4242902
4242902: 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
- 4242902Mitochondrial Fusion · compound_name
- MolClass ID
- 46758
- InChIKey
- KWLXUCWSOPMBFC-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(C#N)c(nc1CC(C)(C)CC(=O)c12)SCc3c(C)noc3(C)
- Standard InChI
- InChI=1S/C20H23N3O2S/c1-6-13-14(9-21)19(26-10-15-11(2)23-25-12(15)3)22-16-7-20(4,5)8-17(24)18(13)16/h6-8,10H2,1-5H3
- Stored Murcko scaffold
- n1occ(c1)CSc2nc3c(cc2)[CH]CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.878
- 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 · 4242902