Molecule card · MolClass #13191
1918550
1918550: 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
- 13191
- InChIKey
- FXUQWQJZPOBVIO-UHFFFAOYSA-N
- Canonical SMILES
- CC(CCc1ccc(CN)s1)CC(=O)O
- Standard InChI
- InChI=1S/C11H17NO2S/c1-8(6-11(13)14)2-3-9-4-5-10(7-12)15-9/h4-5,8H,2-3,6-7,12H2,1H3,(H,13,14)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.31
- 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 · 1918550