Molecule card · MolClass #13372
1919736
1919736: 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
- MolClass ID
- 13372
- InChIKey
- FSYJVXBJEONOLT-GDNBJRDFSA-N
- Canonical SMILES
- CCN2c1c3ccccc3(ccc1SC2(=CC(C)=O))
- Standard InChI
- InChI=1S/C16H15NOS/c1-3-17-15(10-11(2)18)19-14-9-8-12-6-4-5-7-13(12)16(14)17/h4-10H,3H2,1-2H3/b15-10-
- Stored Murcko scaffold
- S1[CH]Nc2c1ccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.31
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1919736