Molecule card · MolClass #151545

CCOc1cc(ccc1OCc1ccccc1)C=CC1C=C(NC(=O)N=1)C(F)(F)F

CCOc1cc(ccc1OCc1ccccc1)C=CC1C=C(NC(=O)N=1)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: 151545
InChIKey: YZYZAGWYPOJNOF-UHFFFAOYSA-N
Canonical SMILES: O=C1N=C(C=CC2=CC=C(OCC=3C=CC=CC3)C(OCC)=C2)C=C(N1)C(F)(F)F
Standard InChI: InChI=1S/C22H19F3N2O3/c1-2-29-19-12-15(9-11-18(19)30-14-16-6-4-3-5-7-16)8-10-17-13-20(22(23,24)25)27-21(28)26-17/h3-13H,2,14H2,1H3,(H,26,27,28)
Stored Murcko scaffold: N=1[CH]NC=CC1C=Cc2ccc(OCc3ccccc3)cc2

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: 3; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 8; CDK 2.12 · 2026-10-29
Topological polar surface area: 59.92 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 416.394 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.301; CDK 2.12 · 2026-10-29

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: 89.6%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 80.9%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-10-29

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: 36.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 25.6%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 59.3%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 61.1%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 68.0%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-10-29

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: 29.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.