Molecule card · MolClass #80421
GK 02221
GK 02221: 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
- GK 02221Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80421
- InChIKey
- QZMTYTFYTDJJMQ-NGYBGAFCSA-N
- Canonical SMILES
- Cc2csc3ncnc(NN=Cc1ccccc1Cl)c23
- Standard InChI
- InChI=1S/C14H11ClN4S/c1-9-7-20-14-12(9)13(16-8-17-14)19-18-6-10-4-2-3-5-11(10)15/h2-8H,1H3,(H,16,17,19)/b18-6+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncnc3sccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.443
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · GK 02221