Molecule card · MolClass #13565
1432230
1432230: 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
- 13565
- InChIKey
- ARSYKLXOXDUCJB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))Nc3ncnc2c3(c(C)c(C)s2)
- Standard InChI
- InChI=1S/C16H17N3S/c1-9-5-6-13(7-10(9)2)19-15-14-11(3)12(4)20-16(14)18-8-17-15/h5-8H,1-4H3,(H,17,18,19)
- 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.
- 1632793#13207
- 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
- 283.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.334
- 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 · 1432230