Structure of molecule 152929

Molecule card · MolClass #152929

FC(F)(F)c1ccccc1NC(=O)NCc1ccccn1

FC(F)(F)c1ccccc1NC(=O)NCc1ccccn1: 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
152929
InChIKey
KREIUPUCDXOLPI-UHFFFAOYSA-N
Canonical SMILES
O=C(NC=1C=CC=CC1C(F)(F)F)NCC2=NC=CC=C2
Standard InChI
InChI=1S/C14H12F3N3O/c15-14(16,17)11-6-1-2-7-12(11)20-13(21)19-9-10-5-3-4-8-18-10/h1-8H,9H2,(H2,19,20,21)
Stored Murcko scaffold
n1ccccc1CN[CH]Nc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-10-30
Hydrogen bond donors
2
CDK 2.12 · 2026-10-30
Rotatable bonds
6
CDK 2.12 · 2026-10-30
Topological polar surface area
54.02 Ų
CDK 2.12 · 2026-10-30
Molecular weight
295.26 g/mol
CDK 2.12 · 2026-10-30
XLogP
2.388
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
96.3%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

active

Model confidence
71.7%
Applicability domain
In domain
Scaffold similarity
56.4%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
83.9%
Applicability domain
In domain
Scaffold similarity
76.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
73.3%
Applicability domain
In domain
Scaffold similarity
66.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
68.0%
Applicability domain
Outside domain
Scaffold similarity
39.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
Outside domain
Scaffold similarity
48.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
98.6%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
70.6%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
42.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
62.6%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

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
36.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.8%
Applicability domain
Outside domain
Scaffold similarity
39.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
96.5%
Applicability domain
In domain
Scaffold similarity
72.5%

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
48.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
92.0%
Applicability domain
Outside domain
Scaffold similarity
33.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
81.0%
Applicability domain
Outside domain
Scaffold similarity
45.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
51.2%
Applicability domain
Outside domain
Scaffold similarity
46.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
43.6%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
87.9%
Applicability domain
Outside domain
Scaffold similarity
46.8%

Recorded

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
28.6%

Recorded

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
47.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.