Molecule card · MolClass #151364

Cc1nc2SC=Cn2c1c1csc(Nc2ccc(cc2)S(N)(=O)=O)n1

Cc1nc2SC=Cn2c1c1csc(Nc2ccc(cc2)S(N)(=O)=O)n1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID: 151364
InChIKey: NXBPSZUAJCHKAU-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(N)C1=CC=C(C=C1)NC2=NC(=CS2)C3=C(N=C4SC=CN43)C
Standard InChI: InChI=1S/C15H13N5O2S3/c1-9-13(20-6-7-23-15(20)17-9)12-8-24-14(19-12)18-10-2-4-11(5-3-10)25(16,21)22/h2-8H,1H3,(H,18,19)(H2,16,21,22)
Stored Murcko scaffold: n1cc(-c2nc(sc2)Nc3ccccc3)n4ccsc14

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.

Cc1nc2SC=Cn2c1c1csc(Nc2ccc(N)cc2)n1#151362
CC(=O)Nc1ccc(Nc2scc(n2)c2n3C=CSc3nc2C)cc1#151363

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-29
Rotatable bonds: 4; CDK 2.12 · 2026-10-29
Topological polar surface area: 167.24 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 391.495 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.059; CDK 2.12 · 2026-10-29

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: 37.8%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 81.6%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 92.3%
Applicability domain: In domain
Scaffold similarity: 51.1%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 82.1%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.2%
Applicability domain: Outside domain
Scaffold similarity: 26.3%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 26.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

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

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-29

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: 23.0%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.5%
Applicability domain: Outside domain
Scaffold similarity: 21.0%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-10-29

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: 24.3%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 55.3%
Applicability domain: Outside domain
Scaffold similarity: 22.7%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 28.3%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 88.5%
Applicability domain: Outside domain
Scaffold similarity: 23.9%

Recorded 2026-10-29

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

Ensemble · model #2 · build #244

app-

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 21.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 24.0%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.