Molecule card · MolClass #153331

O=C1N(NC(c2ccccc2)=C1C=NCC1CCCO1)c1sc2ccccc2n1

O=C1N(NC(c2ccccc2)=C1C=NCC1CCCO1)c1sc2ccccc2n1: 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: 153331
InChIKey: WSIPWESFQQVGQE-UHFFFAOYSA-N
Canonical SMILES: O=C1C(C=NCC2OCCC2)=C(NN1C3=NC=4C=CC=CC4S3)C=5C=CC=CC5
Standard InChI: InChI=1S/C22H20N4O2S/c27-21-17(14-23-13-16-9-6-12-28-16)20(15-7-2-1-3-8-15)25-26(21)22-24-18-10-4-5-11-19(18)29-22/h1-5,7-8,10-11,14,16,25H,6,9,12-13H2
Stored Murcko scaffold: N(=CC=1[CH]N(NC1c2ccccc2)c3nc4ccccc4s3)CC5OCCC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 5; CDK 2.12 · 2026-10-31
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 404.487 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.746; 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: 35.2%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.2%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.9%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.2%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 65.6%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 56.1%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.2%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.9%

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: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-10-31

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: 30.0%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 57.2%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 25.4%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 69.1%
Applicability domain: Outside domain
Scaffold similarity: 26.2%

Recorded 2026-10-31

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: 25.5%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 64.3%
Applicability domain: Outside domain
Scaffold similarity: 25.4%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 19.6%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.