Structure of molecule 2251

Molecule card · MolClass #2251

ZOMEPIRAC SODIUM

ZOMEPIRAC SODIUM: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
ZOMEPIRAC SODIUMCompound accumulation in C. elegans · compound_name
MolClass ID
2251
InChIKey
ZXVNMYWKKDOREA-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(cc2)Cl
Standard InChI
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
Stored Murcko scaffold
c1ccc(cc1)[CH]c2ccc[nH]2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
59.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.73 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.93
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
89.9%
Applicability domain
In domain
Scaffold similarity
82.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.7%
Applicability domain
In domain
Scaffold similarity
86.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
52.4%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
74.4%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
89.9%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
76.0%
Applicability domain
Outside domain
Scaffold similarity
43.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
55.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
99.7%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
60.3%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
32.9%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
89.8%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -4.60454933595886