Structure of molecule 154882

Molecule card · MolClass #154882

FC(F)(F)c1ccc(Cl)c(c1)c1oc(cc1)C=C(C#N)C#N

FC(F)(F)c1ccc(Cl)c(c1)c1oc(cc1)C=C(C#N)C#N: 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
154882
InChIKey
XKMKGLMVMOCSLL-UHFFFAOYSA-N
Canonical SMILES
N#CC(C#N)=CC=1OC(=CC1)C=2C=C(C=CC2Cl)C(F)(F)F
Standard InChI
InChI=1S/C15H6ClF3N2O/c16-13-3-1-10(15(17,18)19)6-12(13)14-4-2-11(22-14)5-9(7-20)8-21/h1-6H
Stored Murcko scaffold
o1cccc1-c2ccccc2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-10-31
Hydrogen bond donors
0
CDK 2.12 · 2026-10-31
Rotatable bonds
3
CDK 2.12 · 2026-10-31
Topological polar surface area
60.72 Ų
CDK 2.12 · 2026-10-31
Molecular weight
322.67 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.858
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
89.3%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
55.6%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
81.8%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
93.0%
Applicability domain
In domain
Scaffold similarity
59.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
78.2%
Applicability domain
Outside domain
Scaffold similarity
39.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
75.5%
Applicability domain
Outside domain
Scaffold similarity
39.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
56.8%
Applicability domain
Outside domain
Scaffold similarity
38.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
61.9%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
85.7%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
67.8%
Applicability domain
In domain
Scaffold similarity
54.1%

Recorded

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
34.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
90.0%
Applicability domain
Outside domain
Scaffold similarity
25.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
84.0%
Applicability domain
Outside domain
Scaffold similarity
47.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
58.6%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
92.3%
Applicability domain
Outside domain
Scaffold similarity
35.3%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
50.4%
Applicability domain
Outside domain
Scaffold similarity
32.3%

Recorded

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
21.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.