Molecule card · MolClass #44290
843941
843941: 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
- 843941Mitochondrial Fusion · compound_name
- MolClass ID
- 44290
- InChIKey
- CFDRQGUQCRDDDU-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c3ncccc3(nc1SCc2cccnc2)
- Standard InChI
- InChI=1S/C13H12N4S/c1-17-12-11(5-3-7-15-12)16-13(17)18-9-10-4-2-6-14-8-10/h2-8H,9H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)CSc2nc3cccnc3[nH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.042
- 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 · 843941