Molecule card · MolClass #2071

CETYLPYRIDINIUM CHLORIDE

CETYLPYRIDINIUM CHLORIDE: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: CETYLPYRIDINIUM CHLORIDECompound accumulation in C. elegans · compound_name
MolClass ID: 2071
InChIKey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1
Standard InChI: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1
Stored Murcko scaffold: c1cc[nH+]cc1

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 00224#957
Trigonelline#1523
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1124-33-0#8699
535-83-1#9024
26041#11216
ZINC04388804#23609
ZINC21981990#23763
ZINC00268249#23773
HMDB02730#24078
HMDB00569#24323
26671057#25569
26657579#25622
861387#26174
24802304#26918
24822702#28204
7976406#30914
17509967#31599
24814738#32805
17511781#35000

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.419; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound accumulation in C. elegans
Dataset #4 · 7.49940457021739
BetaCell Transdifferentiation
Dataset #11 · 981