Molecule card · MolClass #13197
1100932
1100932: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13197
- InChIKey
- ZUSMDKHVRFBRNJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2cn3CCSc3(n2)
- Standard InChI
- InChI=1S/C11H10N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,8H,6-7H2
- Stored Murcko scaffold
- n1c(cn2c1SCC2)-c3ccccc3
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.
- 106636-48-0#8156
- 106636-49-1#8255
- 26731593#30186
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.318
- 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 · 1100932
Auto-fluorescence Prediction
Dataset #13 · 1100932