Structure of molecule 2296

Molecule card · MolClass #2296

SUPROFEN METHYL ESTER

SUPROFEN METHYL ESTER: 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
SUPROFEN METHYL ESTERCompound accumulation in C. elegans · compound_name
MolClass ID
2296
InChIKey
XJKZZVPYOOIMPE-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C(C)c1ccc(cc1)C(=O)c2cccs2
Standard InChI
InChI=1S/C15H14O3S/c1-10(15(17)18-2)11-5-7-12(8-6-11)14(16)13-4-3-9-19-13/h3-10H,1-2H3
Stored Murcko scaffold
s1cccc1[CH]c2ccccc2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
71.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
274.337 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.6
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
94.1%
Applicability domain
In domain
Scaffold similarity
78.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
51.0%
Applicability domain
Outside domain
Scaffold similarity
47.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
79.6%
Applicability domain
In domain
Scaffold similarity
54.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
80.6%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
72.2%
Applicability domain
Outside domain
Scaffold similarity
38.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
98.4%
Applicability domain
Outside domain
Scaffold similarity
36.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
79.0%
Applicability domain
Outside domain
Scaffold similarity
38.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
57.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
52.3%
Applicability domain
In domain
Scaffold similarity
57.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.5%
Applicability domain
In domain
Scaffold similarity
53.9%

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
28.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
Outside domain
Scaffold similarity
44.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · 1.17301525420335