Molecule card · MolClass #13207
1632793
1632793: 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
- 13207
- InChIKey
- HHTWYVDUCLRROQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C)sc3ncnc(Nc1ccccc1)c23
- Standard InChI
- InChI=1S/C14H13N3S/c1-9-10(2)18-14-12(9)13(15-8-16-14)17-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16,17)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3ccsc13
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.
- 1432230#13565
- 1272557#14755
- 1124687#15111
- 1973973#15349
- 1977948#16329
- 49642002#31367
- Cc1sc2ncnc(Nc3ccc(Br)cc3)c2c1C#151499
- CCOC(=O)c1sc2nc(CC(=O)OC)nc(Nc3ccc(OC)cc3OC)c2c1C#151735
- CCOC(=O)c1sc2ncnc(Nc3cccc(NC(C)=O)c3)c2c1C#151738
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.994
- 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 · 1632793