Molecule card · MolClass #23585
ZINC12727273
ZINC12727273: 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
- Imported compound names
- ZINC12727273Metabolite Likeness · compound_name
- MolClass ID
- 23585
- InChIKey
- SPGSQEKTAVDEDZ-VIFPVBQESA-N
- Canonical SMILES
- COCCCNC(=O)C1CS(=O)(=O)CN1(C(C)=O)
- Standard InChI
- InChI=1S/C10H18N2O5S/c1-8(13)12-7-18(15,16)6-9(12)10(14)11-4-3-5-17-2/h9H,3-7H2,1-2H3,(H,11,14)/t9-/m0/s1
- Stored Murcko scaffold
- [N]1CSCC1
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
- 7
- 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
- 101.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.523
- 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.
Metabolite Likeness
Dataset #15 · ZINC12727273