Molecule card · MolClass #56143
CD 05102
CD 05102: 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
- CD 05102Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 56143
- InChIKey
- UCNFATXJXCQPNN-AATRIKPKSA-N
- Canonical SMILES
- Nc1ccccc1SCC=CCSc2ccccc2(N)
- Standard InChI
- InChI=1S/C16H18N2S2/c17-13-7-1-3-9-15(13)19-11-5-6-12-20-16-10-4-2-8-14(16)18/h1-10H,11-12,17-18H2/b6-5+
- Stored Murcko scaffold
- S(c1ccccc1)CC=CCSc2ccccc2
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.
- Nc1ccccc1SCC=CCSc1ccccc1N#151782
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.754
- 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 · CD 05102