Molecule card · MolClass #153253

COc1cc(cc(OC)c1OC)c1nnc(SCC(=O)NN=Cc2cccnc2)n1c1ccccc1

COc1cc(cc(OC)c1OC)c1nnc(SCC(=O)NN=Cc2cccnc2)n1c1ccccc1: 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: 153253
InChIKey: VJDGWXPJZPCCKQ-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=CC=1C=NC=CC1)CSC2=NN=C(C=3C=C(OC)C(OC)=C(OC)C3)N2C=4C=CC=CC4
Standard InChI: InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)
Stored Murcko scaffold: n1nc(-c2ccccc2)n(c1SC[CH]NN=Cc3cnccc3)-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.

O=C(CSc1nnc(n1c1ccccc1)c1ccccc1)NN=Cc1cccnc1#153237

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 11; CDK 2.12 · 2026-10-30
Topological polar surface area: 138.05 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 504.563 g/mol; CDK 2.12 · 2026-10-30
XLogP: 5.323; CDK 2.12 · 2026-10-30

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: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 68.0%
Applicability domain: In domain
Scaffold similarity: 53.2%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 55.1%
Applicability domain: In domain
Scaffold similarity: 53.0%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 29.3%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.5%
Applicability domain: In domain
Scaffold similarity: 51.2%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

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

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-10-30

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: 30.0%

Recorded 2026-10-30

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: 27.8%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 23.2%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 90.5%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-10-30

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: 27.8%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 25.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 27.5%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 55.2%
Applicability domain: Outside domain
Scaffold similarity: 26.5%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 98.7%
Applicability domain: Outside domain
Scaffold similarity: 28.5%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 60.3%
Applicability domain: Outside domain
Scaffold similarity: 23.6%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app-

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 19.9%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.