Molecule card · MolClass #150801

Cc1csc2ncnc(NN=Cc3ccccc3Cl)c12

Cc1csc2ncnc(NN=Cc3ccccc3Cl)c12: 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: 150801
InChIKey: QZMTYTFYTDJJMQ-UHFFFAOYSA-N
Canonical SMILES: ClC=1C=CC=CC1C=NNC=2N=CN=C3SC=C(C32)C
Standard InChI: InChI=1S/C14H11ClN4S/c1-9-7-20-14-12(9)13(16-8-17-14)19-18-6-10-4-2-3-5-11(10)15/h2-8H,1H3,(H,16,17,19)
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc3sccc32

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.

GK 02221#80421

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-28
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-28
Rotatable bonds: 3; CDK 2.12 · 2026-10-28
Topological polar surface area: 78.41 Å²; CDK 2.12 · 2026-10-28
Molecular weight: 302.783 g/mol; CDK 2.12 · 2026-10-28
XLogP: 4.443; 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: 91.3%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-10-28

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.9%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-10-28

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-28

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.2%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-28

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 23.2%

Recorded 2026-10-28

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-28

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-28

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-28

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.1%

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: 44.4%

Recorded 2026-10-28

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-10-28

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 23.1%

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: 74.4%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

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: 24.7%

Recorded 2026-10-28

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 80.7%
Applicability domain: Outside domain
Scaffold similarity: 21.2%

Recorded 2026-10-28

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 23.5%

Recorded 2026-10-28

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 26.1%

Recorded 2026-10-28

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

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: 93.9%
Applicability domain: Outside domain
Scaffold similarity: 22.7%

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: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 18.5%

Recorded 2026-10-28

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 67.5%
Applicability domain: Outside domain
Scaffold similarity: 23.4%

Recorded 2026-10-28

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.