Molecule card · MolClass #12828
1915858
1915858: 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
- 12828
- InChIKey
- CMYVDTORUPYYEG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN=C(Nc2c(C(=O)OCC)c1CCCCc1s2)S
- Standard InChI
- InChI=1S/C15H20N2O2S2/c1-3-9-16-15(20)17-13-12(14(18)19-4-2)10-7-5-6-8-11(10)21-13/h3H,1,4-9H2,2H3,(H2,16,17,20)
- Stored Murcko scaffold
- s1ccc2c1CCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.556
- 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 · 1915858