Molecule card · MolClass #46172
4255621
4255621: 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
- 4255621Mitochondrial Fusion · compound_name
- MolClass ID
- 46172
- InChIKey
- YVVIWFGQNRUPFH-UHFFFAOYSA-N
- Canonical SMILES
- CC3Cn2c(CCc1ccccc1)nnc2S3
- Standard InChI
- InChI=1S/C13H15N3S/c1-10-9-16-12(14-15-13(16)17-10)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
- Stored Murcko scaffold
- n1nc(n2c1SCC2)CCc3ccccc3
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
- 2
- 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
- 56.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.061
- 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 · 4255621