Molecule card · MolClass #11512
1952200
1952200: 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
- 11512
- InChIKey
- XVFNLWQZKHCSAN-ONEGZZNKSA-N
- Canonical SMILES
- C=CCOC(=O)C(=O)C=Cc1ccsc1
- Standard InChI
- InChI=1S/C11H10O3S/c1-2-6-14-11(13)10(12)4-3-9-5-7-15-8-9/h2-5,7-8H,1,6H2/b4-3+
- 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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.882
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952200