Molecule card · MolClass #23547
ZINC06809986
ZINC06809986: 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
- ZINC06809986Metabolite Likeness · compound_name
- MolClass ID
- 23547
- InChIKey
- LLPHSMQBEBFQBI-KRWDZBQOSA-N
- Canonical SMILES
- CCOC(=O)C3=NN(c1cccc(c1)Cl)C2(N(C)C(C)=C(C(C)=O)S2)(S3)
- Standard InChI
- InChI=1S/C17H18ClN3O3S2/c1-5-24-16(23)15-19-21(13-8-6-7-12(18)9-13)17(26-15)20(4)10(2)14(25-17)11(3)22/h6-9H,5H2,1-4H3/t17-/m0/s1
- Stored Murcko scaffold
- N1=CSC2(SC=CN2)N1c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.929 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.21
- 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 · ZINC06809986