Molecule card · MolClass #154177

FC(F)(F)c1cc(NC(=O)C(C2CCCC2)c2ccccc2)cc(c1)C(F)(F)F

FC(F)(F)c1cc(NC(=O)C(C2CCCC2)c2ccccc2)cc(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: 154177
InChIKey: YIOMUNPXWROPOT-UHFFFAOYSA-N
Canonical SMILES: O=C(NC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)C(C=2C=CC=CC2)C3CCCC3
Standard InChI: InChI=1S/C21H19F6NO/c22-20(23,24)15-10-16(21(25,26)27)12-17(11-15)28-19(29)18(14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,10-12,14,18H,4-5,8-9H2,(H,28,29)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C(c2ccccc2)C3CCCC3

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: 2; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 7; CDK 2.12 · 2026-10-31
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 415.373 g/mol; CDK 2.12 · 2026-10-31
XLogP: 6.744; 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: 80.9%
Applicability domain: In domain
Scaffold similarity: 59.9%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

active

Model confidence: 52.3%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 90.8%
Applicability domain: In domain
Scaffold similarity: 78.4%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 77.4%
Applicability domain: In domain
Scaffold similarity: 72.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 53.9%
Applicability domain: In domain
Scaffold similarity: 59.6%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: In domain
Scaffold similarity: 66.6%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 96.1%
Applicability domain: In domain
Scaffold similarity: 61.7%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 63.2%
Applicability domain: In domain
Scaffold similarity: 62.1%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 74.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 67.6%
Applicability domain: In domain
Scaffold similarity: 67.6%

Recorded 2026-10-31

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: 51.4%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 52.1%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-31

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: 59.8%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 78.8%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 63.8%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 57.7%
Applicability domain: In domain
Scaffold similarity: 63.9%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 94.8%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 53.1%
Applicability domain: In domain
Scaffold similarity: 57.8%

Recorded 2026-10-31

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: 45.5%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.1%
Applicability domain: In domain
Scaffold similarity: 62.9%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.