Molecule card · MolClass #81007
HTS 09948
HTS 09948: 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
- HTS 09948Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81007
- InChIKey
- JJXQJLVNRQFYQY-QGMBQPNBSA-N
- Canonical SMILES
- C1CCc3c(C1)c2c(ncnc2s3)NN=Cc4cccs4
- Standard InChI
- InChI=1S/C15H14N4S2/c1-2-6-12-11(5-1)13-14(16-9-17-15(13)21-12)19-18-8-10-4-3-7-20-10/h3-4,7-9H,1-2,5-6H2,(H,16,17,19)/b18-8+
- Stored Murcko scaffold
- N(=Cc1sccc1)Nc2ncnc3sc4c(c32)CCCC4
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
- 106.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.307
- 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 · HTS 09948