Molecule card · MolClass #48726
4244400
4244400: 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
- 4244400Mitochondrial Fusion · compound_name
- MolClass ID
- 48726
- InChIKey
- SFKFPLPBBNOSPV-VBKFSLOCSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=C3C(=O)n2nc(nc2S3)c4ccccc4
- Standard InChI
- InChI=1S/C19H16N4OS/c1-22(2)15-10-8-13(9-11-15)12-16-18(24)23-19(25-16)20-17(21-23)14-6-4-3-5-7-14/h3-12H,1-2H3/b16-12-
- Stored Murcko scaffold
- n1c(nn2[CH]C(Sc12)=Cc3ccccc3)-c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 76.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.102
- 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 · 4244400