Molecule card · MolClass #152831

COc1ccc(cc1)C(CC(=O)c1ccc(O)cc1)S(=O)(=O)c1ccc(C)cc1

COc1ccc(cc1)C(CC(=O)c1ccc(O)cc1)S(=O)(=O)c1ccc(C)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: 152831
InChIKey: XHNXCPRRKFYKMM-UHFFFAOYSA-N
Canonical SMILES: O=C(C1=CC=C(O)C=C1)CC(C2=CC=C(OC)C=C2)S(=O)(=O)C3=CC=C(C=C3)C
Standard InChI: InChI=1S/C23H22O5S/c1-16-3-13-21(14-4-16)29(26,27)23(18-7-11-20(28-2)12-8-18)15-22(25)17-5-9-19(24)10-6-17/h3-14,23-24H,15H2,1-2H3
Stored Murcko scaffold: S(c1ccccc1)C(c2ccccc2)C[CH]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.

1915265#12717
S 02337#80655
S 02359#81224

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 7; CDK 2.12 · 2026-10-30
Topological polar surface area: 89.05 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 410.485 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.323; CDK 2.12 · 2026-10-30

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: 98.7%
Applicability domain: In domain
Scaffold similarity: 66.7%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.8%
Applicability domain: In domain
Scaffold similarity: 69.2%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 93.7%
Applicability domain: In domain
Scaffold similarity: 57.0%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 86.0%
Applicability domain: In domain
Scaffold similarity: 51.4%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 78.4%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 60.1%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 51.5%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 71.2%
Applicability domain: In domain
Scaffold similarity: 57.8%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 81.7%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 98.8%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.5%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 75.9%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 76.7%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 78.1%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-30

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: 34.2%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.