Molecule card · MolClass #23548
ZINC14250296
ZINC14250296: 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
- ZINC14250296Metabolite Likeness · compound_name
- MolClass ID
- 23548
- InChIKey
- SZPXTYYMPWUGBO-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)n1nc(C)c(c1(C))C34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C17H26N2O2S/c1-4-22(20,21)19-12(3)16(11(2)18-19)17-8-13-5-14(9-17)7-15(6-13)10-17/h13-15H,4-10H2,1-3H3
- Stored Murcko scaffold
- n1cc(c[nH]1)C23CC4CC(CC(C4)C2)C3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.738
- 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 · ZINC14250296