Molecule card · MolClass #153418

COc1ccc(CNC(=O)c2ccc(cc2)N(C)S(=O)(=O)c2ccccc2)cc1

COc1ccc(CNC(=O)c2ccc(cc2)N(C)S(=O)(=O)c2ccccc2)cc1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 153418
InChIKey: WNWPQURQXRUPIP-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1=CC=C(OC)C=C1)C2=CC=C(C=C2)N(C)S(=O)(=O)C=3C=CC=CC3
Standard InChI: InChI=1S/C22H22N2O4S/c1-24(29(26,27)21-6-4-3-5-7-21)19-12-10-18(11-13-19)22(25)23-16-17-8-14-20(28-2)15-9-17/h3-15H,16H2,1-2H3,(H,23,25)
Stored Murcko scaffold: S(Nc1ccc(cc1)[CH]NCc2ccccc2)c3ccccc3

Registry normalization: IMPORTED_CDK_2_12. 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.

CN(c1ccc(cc1)C(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1#152520

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 8; CDK 2.12 · 2026-10-31
Topological polar surface area: 84.09 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 410.488 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.308; CDK 2.12 · 2026-10-31

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.9%
Applicability domain: In domain
Scaffold similarity: 53.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.1%
Applicability domain: In domain
Scaffold similarity: 54.7%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 90.7%
Applicability domain: In domain
Scaffold similarity: 62.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 89.9%
Applicability domain: In domain
Scaffold similarity: 58.3%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.6%
Applicability domain: In domain
Scaffold similarity: 52.6%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 93.5%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-10-31

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 68.6%
Applicability domain: In domain
Scaffold similarity: 65.3%

Recorded 2026-10-31

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-31

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 66.9%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 57.4%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-31

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app+

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 60.7%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.