Molecule card · MolClass #24342
1719-1336
1719-1336: 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
- 1719-1336Compound aggregation · compound_name
- MolClass ID
- 24342
- InChIKey
- LYAFPRADHVEKKQ-SXGWCWSVSA-N
- Canonical SMILES
- Cn3cc(C=NNC(=O)c1cccs1)c2ccccc23
- Standard InChI
- InChI=1S/C15H13N3OS/c1-18-10-11(12-5-2-3-6-13(12)18)9-16-17-15(19)14-7-4-8-20-14/h2-10H,1H3,(H,17,19)/b16-9-
- Stored Murcko scaffold
- N(=Cc1c[nH]c2ccccc12)N[CH]c3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.431
- 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.
Compound aggregation
Dataset #16 · 1719-1336