Molecule card · MolClass #154105

NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc1ccccc1N

NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc1ccccc1N: 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: 154105
InChIKey: DVEXZJFMOKTQEZ-UHFFFAOYSA-N
Canonical SMILES: N#CC(=C(SC=1C=CC=CC1N)N)C(C#N)=C(SC=2C=CC=CC2N)N
Standard InChI: InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2
Stored Murcko scaffold: S(C=CC=CSc1ccccc1)c2ccccc2

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.

LOPAC 01286#1133
325#11836

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 4; CDK 2.12 · 2026-10-31
Rotatable bonds: 5; CDK 2.12 · 2026-10-31
Topological polar surface area: 202.26 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 380.493 g/mol; CDK 2.12 · 2026-10-31
XLogP: 1.674; 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: 39.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 51.8%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 53.9%
Applicability domain: Outside domain
Scaffold similarity: 28.7%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 98.2%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 61.9%
Applicability domain: Outside domain
Scaffold similarity: 32.1%

Recorded 2026-10-31

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: 27.2%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

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: 91.3%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

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: Outside domain
Scaffold similarity: 41.9%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 64.5%
Applicability domain: Outside domain
Scaffold similarity: 20.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 76.7%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 98.9%
Applicability domain: Outside domain
Scaffold similarity: 22.6%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 18.9%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 69.1%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.