Molecule card · MolClass #152584

Fc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1ccc(Cl)c(c1)C(F)(F)F

Fc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1ccc(Cl)c(c1)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: 152584
InChIKey: NYSIABWWIQZOLV-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1=CC=C(Cl)C(=C1)C(F)(F)F)C2CC(=O)N(C3=CC=C(F)C=C3)C2
Standard InChI: InChI=1S/C18H13ClF4N2O2/c19-15-6-3-12(8-14(15)18(21,22)23)24-17(27)10-7-16(26)25(9-10)13-4-1-11(20)2-5-13/h1-6,8,10H,7,9H2,(H,24,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2C[CH]N(c3ccccc3)C2

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.

FC(F)(F)c1cccc(NC(=O)C2CN(C(=O)C2)c2ccc(Cl)cc2)c1#152313

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: 5; CDK 2.12 · 2026-10-30
Topological polar surface area: 49.41 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 400.755 g/mol; CDK 2.12 · 2026-10-30
XLogP: 3.512; 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: 95.5%
Applicability domain: In domain
Scaffold similarity: 62.1%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 92.3%
Applicability domain: In domain
Scaffold similarity: 80.7%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 52.4%
Applicability domain: In domain
Scaffold similarity: 75.6%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.2%
Applicability domain: In domain
Scaffold similarity: 72.3%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.7%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 86.5%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 61.9%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 51.3%
Applicability domain: In domain
Scaffold similarity: 62.1%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

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: 52.5%
Applicability domain: In domain
Scaffold similarity: 64.1%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.7%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 65.9%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 83.8%
Applicability domain: In domain
Scaffold similarity: 68.2%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 63.6%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

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: 91.1%
Applicability domain: In domain
Scaffold similarity: 51.4%

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: 32.8%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.8%
Applicability domain: In domain
Scaffold similarity: 57.7%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.