Molecule card · MolClass #154962

FC(F)(F)Oc1ccc(cc1)c1noc(CSc2ccc(Br)cc2)n1

FC(F)(F)Oc1ccc(cc1)c1noc(CSc2ccc(Br)cc2)n1: 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: 154962
InChIKey: WHERGGDBQTZUHY-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)OC=1C=CC(=CC1)C2=NOC(=N2)CSC3=CC=C(Br)C=C3
Standard InChI: InChI=1S/C16H10BrF3N2O2S/c17-11-3-7-13(8-4-11)25-9-14-21-15(22-24-14)10-1-5-12(6-2-10)23-16(18,19)20/h1-8H,9H2
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CSc3ccccc3

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.

2977853#10394
654225#10986

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 6; CDK 2.12 · 2026-11-01
Topological polar surface area: 73.45 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 431.228 g/mol; CDK 2.12 · 2026-11-01
XLogP: 6.313; CDK 2.12 · 2026-11-01

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

active

Model confidence: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.4%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 73.7%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 66.9%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 22.5%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 86.0%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 67.9%
Applicability domain: Outside domain
Scaffold similarity: 23.7%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 24.4%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 21.5%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 24.2%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 88.4%
Applicability domain: In domain
Scaffold similarity: 62.8%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 72.1%
Applicability domain: Outside domain
Scaffold similarity: 20.6%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 23.3%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 76.3%
Applicability domain: Outside domain
Scaffold similarity: 23.2%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 91.7%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 93.0%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-11-01

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: 18.6%

Recorded 2026-11-01

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: 23.2%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.