Molecule card · MolClass #150765

CN(C)C=Nc1nnc(Sc2nc3c(Cl)cc(Cl)cc3s2)s1

CN(C)C=Nc1nnc(Sc2nc3c(Cl)cc(Cl)cc3s2)s1: 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: 150765
InChIKey: UHKQRVHKTCJLIX-UHFFFAOYSA-N
Canonical SMILES: ClC=1C=C(Cl)C=2N=C(SC3=NN=C(N=CN(C)C)S3)SC2C1
Standard InChI: InChI=1S/C12H9Cl2N5S3/c1-19(2)5-15-10-17-18-12(21-10)22-11-16-9-7(14)3-6(13)4-8(9)20-11/h3-5H,1-2H3
Stored Murcko scaffold: n1nc(sc1)Sc2nc3ccccc3s2

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.

BTB 06084#80328
CN(C)C=Nc1sc(Sc2sc3ccc(Cl)cc3n2)nn1#154261

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-28
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-28
Rotatable bonds: 4; CDK 2.12 · 2026-10-28
Topological polar surface area: 136.05 Å²; CDK 2.12 · 2026-10-28
Molecular weight: 390.338 g/mol; CDK 2.12 · 2026-10-28
XLogP: 4.225; CDK 2.12 · 2026-10-28

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: 97.9%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-10-28

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.7%
Applicability domain: In domain
Scaffold similarity: 65.0%

Recorded 2026-10-28

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 82.6%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-10-28

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.4%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-10-28

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-10-28

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-28

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-28

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-28

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-10-28

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: 34.5%

Recorded 2026-10-28

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: 23.2%

Recorded 2026-10-28

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-28

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: 42.3%

Recorded 2026-10-28

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: 27.5%

Recorded 2026-10-28

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 20.7%

Recorded 2026-10-28

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-10-28

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 51.6%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-28

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: 25.0%

Recorded 2026-10-28

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 54.5%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-10-28

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 59.2%
Applicability domain: Outside domain
Scaffold similarity: 16.9%

Recorded 2026-10-28

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 71.9%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-10-28

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.