Molecule card · MolClass #13357
1919651
1919651: 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
- 13357
- InChIKey
- DHSRMNZHPIXYOO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cn2nnnc2S
- Standard InChI
- InChI=1S/C9H10N4OS/c1-14-8-4-2-7(3-5-8)6-13-9(15)10-11-12-13/h2-5H,6H2,1H3,(H,10,12,15)
- Stored Murcko scaffold
- n1ncn(n1)Cc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.99
- 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 · 1919651