Molecule card · MolClass #23740
ZINC20398300
ZINC20398300: 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
- ZINC20398300Metabolite Likeness · compound_name
- MolClass ID
- 23740
- InChIKey
- KHOAIVQIXHNQAV-UHFFFAOYSA-O
- Canonical SMILES
- CN(C)S(=O)(=O)c1ccc2CCN(CCC[N+])Cc2(c1)
- Standard InChI
- InChI=1S/C14H23N3O2S/c1-16(2)20(18,19)14-5-4-12-6-9-17(8-3-7-15)11-13(12)10-14/h4-5,10H,3,6-9,11,15H2,1-2H3/p+1
- Stored Murcko scaffold
- c1ccc2c(c1)CNCC2
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.
- LOPAC 00040#280
- Salsolinol hydrobromide#1572
- Debrisoquin sulfate#1633
- Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride#1731
- 37597-20-9#2870
- 91-21-4#6767
- 6604742#9781
- 3187210#14326
- 1543973#16551
- HMDB01189#23982
- HMDB05199#24161
- HMDB06468#24193
- 24827139#27878
- 3712125#29755
- 24804424#30019
- 22411850#35806
- 850378#37508
- 842954#38761
- 864779#42309
- Br.CC1NCCc2cc(O)c(O)cc12#155309
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.823
- 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 · ZINC20398300