Molecule card · MolClass #151084

O=C(CSc1nnc(c2ccccc2)c(n1)c1ccccc1)N1CCOCC1

O=C(CSc1nnc(c2ccccc2)c(n1)c1ccccc1)N1CCOCC1: 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: 151084
InChIKey: GLRZPKJYKHWUEK-UHFFFAOYSA-N
Canonical SMILES: O=C(N1CCOCC1)CSC=2N=NC(=C(N2)C=3C=CC=CC3)C4=CC=CC=C4
Standard InChI: InChI=1S/C21H20N4O2S/c26-18(25-11-13-27-14-12-25)15-28-21-22-19(16-7-3-1-4-8-16)20(23-24-21)17-9-5-2-6-10-17/h1-10H,11-15H2
Stored Murcko scaffold: n1nc(c(nc1SC[CH]N2CCOCC2)-c3ccccc3)-c4ccccc4

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.

14744740#51399

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 6; CDK 2.12 · 2026-10-29
Topological polar surface area: 93.51 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 392.476 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.437; 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: 99.1%
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: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 99.9%
Applicability domain: In domain
Scaffold similarity: 60.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 68.0%
Applicability domain: In domain
Scaffold similarity: 52.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 77.7%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.9%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 92.5%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 27.3%

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: 60.9%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

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: 32.9%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 55.5%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-10-29

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: 28.2%

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: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 20.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 81.4%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.