Molecule card · MolClass #12599
1914527
1914527: 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
- 12599
- InChIKey
- UYWMQFDFCSICRN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CN(CC(=O)O)C1CS(=O)(=O)CC1(O)
- Standard InChI
- InChI=1S/C8H13NO7S/c10-6-4-17(15,16)3-5(6)9(1-7(11)12)2-8(13)14/h5-6,10H,1-4H2,(H,11,12)(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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -4.434
- 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 · 1914527