Molecule card · MolClass #23850
ZINC08055826
ZINC08055826: 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
- ZINC08055826Metabolite Likeness · compound_name
- MolClass ID
- 23850
- InChIKey
- RFJQPAXYWNFWLR-CZAWJFPGSA-N
- Canonical SMILES
- C=CCNC(=O)C(C#N)=Cc1c(C)nn(c1(C))C2CCS(=O)(=O)C2
- Standard InChI
- InChI=1S/C16H20N4O3S/c1-4-6-18-16(21)13(9-17)8-15-11(2)19-20(12(15)3)14-5-7-24(22,23)10-14/h4,8,14H,1,5-7,10H2,2-3H3,(H,18,21)/b13-8+/t14-/m0/s1
- Stored Murcko scaffold
- n1cccn1C2CSCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.8
- 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.
Metabolite Likeness
Dataset #15 · ZINC08055826