Molecule card · MolClass #154187

[O-][N+](=O)c1cc(OC)c(SCC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC

[O-][N+](=O)c1cc(OC)c(SCC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC: 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: 154187
InChIKey: PSFUHQHZKIBVSP-UHFFFAOYSA-N
Canonical SMILES: O=C(NNC(=O)CSC1=CC(OC)=C(C=C1OC)[N+](=O)[O-])C2=CC(OC)=C(OC)C(OC)=C2
Standard InChI: InChI=1S/C20H23N3O9S/c1-28-13-9-17(14(29-2)8-12(13)23(26)27)33-10-18(24)21-22-20(25)11-6-15(30-3)19(32-5)16(7-11)31-4/h6-9H,10H2,1-5H3,(H,21,24)(H,22,25)
Stored Murcko scaffold: S(c1ccccc1)C[CH]NN[CH]c2ccccc2

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: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 13; CDK 2.12 · 2026-10-31
Topological polar surface area: 172.79 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 481.478 g/mol; CDK 2.12 · 2026-10-31
XLogP: 2.465; 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: 43.4%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 64.7%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 45.6%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 82.3%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 56.6%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-31

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: 31.2%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

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: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

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: 31.3%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 50.0%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

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: 29.5%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 85.1%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

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: 61.2%
Applicability domain: Outside domain
Scaffold similarity: 24.1%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 83.4%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.