Molecule card · MolClass #45319
4259440
4259440: 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
- 4259440Mitochondrial Fusion · compound_name
- MolClass ID
- 45319
- InChIKey
- GHRWYBREJBVHDV-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)N=C(C(C(N)=O)C12(CCCCC1))SCc3ccccc3
- Standard InChI
- InChI=1S/C19H22N4OS/c20-11-14-16(21)23-18(25-12-13-7-3-1-4-8-13)15(17(22)24)19(14)9-5-2-6-10-19/h1,3-4,7-8,15H,2,5-6,9-10,12,21H2,(H2,22,24)
- Stored Murcko scaffold
- N=1C=CC2(CC1SCc3ccccc3)CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.874
- 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 · 4259440