Molecule card · MolClass #151361

COc1cc(NS(=O)(=O)c2ccc(Nc3scc(n3)c3n4C=CC=Cc4nc3C)cc2)nc(OC)n1

COc1cc(NS(=O)(=O)c2ccc(Nc3scc(n3)c3n4C=CC=Cc4nc3C)cc2)nc(OC)n1: 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: 151361
InChIKey: YWLSRAONIJDEOQ-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(NC=1N=C(N=C(OC)C1)OC)C2=CC=C(C=C2)NC3=NC(=CS3)C4=C(N=C5C=CC=CN54)C
Standard InChI: InChI=1S/C23H21N7O4S2/c1-14-21(30-11-5-4-6-19(30)24-14)17-13-35-23(26-17)25-15-7-9-16(10-8-15)36(31,32)29-18-12-20(33-2)28-22(27-18)34-3/h4-13H,1-3H3,(H,25,26)(H,27,28,29)
Stored Murcko scaffold: n1cnc(cc1)NSc2ccc(cc2)Nc3nc(cs3)-c4cnc5ccccn54

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: 8; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-29
Rotatable bonds: 8; CDK 2.12 · 2026-10-29
Topological polar surface area: 169.25 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 523.59 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.71; 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: 35.3%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 94.7%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

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: 47.0%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.3%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.6%
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: 32.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 81.6%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 71.9%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

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: 26.6%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 24.0%

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: 90.4%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

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: 29.1%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 23.7%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 99.1%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

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: 31.2%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 28.8%

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: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 23.8%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.1%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.