Molecule card · MolClass #13493
1285025
1285025: 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
- 13493
- InChIKey
- QZLXLJOCFGSAEV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CCCCc1sc3(NC(=O)c2ccco2)
- Standard InChI
- InChI=1S/C16H17NO4S/c1-2-20-16(19)13-10-6-3-4-8-12(10)22-15(13)17-14(18)11-7-5-9-21-11/h5,7,9H,2-4,6,8H2,1H3,(H,17,18)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2sc3c(c2)CCCC3
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.
- 1100907#10570
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
- 96.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.809
- 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 · 1285025