Molecule card · MolClass #52540
842293
842293: 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
- 842293Mitochondrial Fusion · compound_name
- MolClass ID
- 52540
- InChIKey
- RIUKYNQRDZCGNR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1cccc(c1)NC(=O)CSc3nnnn3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C18H18N6O2S/c1-13(25)19-15-8-5-9-16(10-15)20-17(26)12-27-18-21-22-23-24(18)11-14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,19,25)(H,20,26)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2ccccc2)n(n1)Cc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.399
- 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 · 842293