Molecule card · MolClass #154275

CN(C)C=Nc1sc(SCc2ccc(cc2)C(=O)Oc2ccc(F)cc2F)nn1

CN(C)C=Nc1sc(SCc2ccc(cc2)C(=O)Oc2ccc(F)cc2F)nn1: 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: 154275
InChIKey: UEMSEAXPTRZXHQ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1=CC=C(F)C=C1F)C2=CC=C(C=C2)CSC3=NN=C(N=CN(C)C)S3
Standard InChI: InChI=1S/C19H16F2N4O2S2/c1-25(2)11-22-18-23-24-19(29-18)28-10-12-3-5-13(6-4-12)17(26)27-16-8-7-14(20)9-15(16)21/h3-9,11H,10H2,1-2H3
Stored Murcko scaffold: n1nc(sc1)SCc2ccc([CH]Oc3ccccc3)cc2

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: 5; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 8; CDK 2.12 · 2026-10-31
Topological polar surface area: 121.22 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 434.486 g/mol; CDK 2.12 · 2026-10-31
XLogP: 5.255; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 83.4%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 68.0%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.1%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.5%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 67.9%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 72.2%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 68.9%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

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: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-31

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: 36.3%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 51.7%
Applicability domain: Outside domain
Scaffold similarity: 23.5%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 96.5%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

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: 59.2%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

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: 60.4%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.