Molecule card · MolClass #13424
1201546
1201546: 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
- 13424
- InChIKey
- UEHVHOOXJVUUQX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CCCCc1sc3(NC(=O)c2ccccc2(C))
- Standard InChI
- InChI=1S/C19H21NO3S/c1-3-23-19(22)16-14-10-6-7-11-15(14)24-18(16)20-17(21)13-9-5-4-8-12(13)2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)N[CH]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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.552
- 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 · 1201546