Molecule card · MolClass #152944

COc1ccc(cc1OC)c1cc(c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1)C(F)(F)F

COc1ccc(cc1OC)c1cc(c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1)C(F)(F)F: 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: 152944
InChIKey: VXMPGKPOZNCAKI-UHFFFAOYSA-N
Canonical SMILES: N#CC1=C(N=C(C=C1C(F)(F)F)C=2C=CC(OC)=C(OC)C2)SCC(=O)C3=CC=C(O)C(O)=C3
Standard InChI: InChI=1S/C23H17F3N2O5S/c1-32-20-6-4-12(8-21(20)33-2)16-9-15(23(24,25)26)14(10-27)22(28-16)34-11-19(31)13-3-5-17(29)18(30)7-13/h3-9,29-30H,11H2,1-2H3
Stored Murcko scaffold: n1c(SC[CH]c2ccccc2)cccc1-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 8; CDK 2.12 · 2026-10-30
Topological polar surface area: 137.97 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 490.454 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.553; 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: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 93.2%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 69.3%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 82.3%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 72.2%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

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: 31.5%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.8%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

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: 40.8%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 54.2%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 90.9%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

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: 93.0%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 24.9%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 94.6%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.