Molecule card · MolClass #23828
ZINC20777778
ZINC20777778: 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
- ZINC20777778Metabolite Likeness · compound_name
- MolClass ID
- 23828
- InChIKey
- WWLFPTQXEYDOJL-HNNXBMFYSA-O
- Canonical SMILES
- CCS(=O)(=O)Nc1ccc(cc1)C(=O)N2CCCC(C2)[N+](C)C
- Standard InChI
- InChI=1S/C16H25N3O3S/c1-4-23(21,22)17-14-9-7-13(8-10-14)16(20)19-11-5-6-15(12-19)18(2)3/h7-10,15,17H,4-6,11-12H2,1-3H3/p+1/t15-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.404
- 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 · ZINC20777778