Molecule card · MolClass #15793
1971173
1971173: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24823564Mitochondrial Fusion · compound_name
- MolClass ID
- 15793
- InChIKey
- LAFKWDUNTHDDAB-ZSOIEALJSA-N
- Canonical SMILES
- CC(=O)N=C3NC(=O)C(=Cc2cn(nc2(c1ccccc1))C(C)=O)S3
- Standard InChI
- InChI=1S/C17H14N4O3S/c1-10(22)18-17-19-16(24)14(25-17)8-13-9-21(11(2)23)20-15(13)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19,22,24)/b14-8-
- Stored Murcko scaffold
- n1[nH]cc(C=C2S[CH]N[CH]2)c1-c3ccccc3
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.
- 3027052#15789
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.791
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1971173
Mitochondrial Fusion
Dataset #19 · 24823564