Molecule card · MolClass #23425
ZINC07820612
ZINC07820612: 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
- ZINC07820612Metabolite Likeness · compound_name
- MolClass ID
- 23425
- InChIKey
- CDZYVJZATJJRKL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(cs1)c3ccc(CNC(=O)c2ccc(C#N)cc2)s3
- Standard InChI
- InChI=1S/C17H13N3OS2/c1-11-20-15(10-22-11)16-7-6-14(23-16)9-19-17(21)13-4-2-12(8-18)3-5-13/h2-7,10H,9H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1cscc1-c2sc(cc2)CN[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.242
- 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 · ZINC07820612