Molecule card · MolClass #153140

[O-][N+](=O)c1cc(ccc1OCC(=O)NN=Cc1cccnc1)C(C)(C)CC(C)(C)C

[O-][N+](=O)c1cc(ccc1OCC(=O)NN=Cc1cccnc1)C(C)(C)CC(C)(C)C: 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: 153140
InChIKey: ACKQYAMQJXZJGH-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=CC=1C=NC=CC1)COC2=CC=C(C=C2[N+](=O)[O-])C(C)(C)CC(C)(C)C
Standard InChI: InChI=1S/C22H28N4O4/c1-21(2,3)15-22(4,5)17-8-9-19(18(11-17)26(28)29)30-14-20(27)25-24-13-16-7-6-10-23-12-16/h6-13H,14-15H2,1-5H3,(H,25,27)
Stored Murcko scaffold: n1cccc(c1)C=NN[CH]COc2ccccc2

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.

CC(C)c1ccc(C)cc1OCC(=O)NN=Cc1cccnc1#152136
Brc1ccc(OCC(=O)NN=Cc2cccnc2)cc1#152393
Cc1ccccc1OCC(=O)NN=Cc1cccnc1#152617
Cc1cc(OCC(=O)NN=Cc2cccnc2)ccc1Cl#153375
Clc1cccc(OCC(=O)NN=Cc2cccnc2)c1#153411
Cc1ccc(OCC(=O)NN=Cc2cccnc2)c(c1)N(=O)=O#153427
Cc1ccc(OCC(=O)NN=Cc2cccnc2)cc1#153457
Cc1cccc(OCC(=O)NN=Cc2cccnc2)c1#153467

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 10; CDK 2.12 · 2026-10-30
Topological polar surface area: 106.72 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 412.483 g/mol; CDK 2.12 · 2026-10-30
XLogP: 6.385; 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: 97.1%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.2%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 57.2%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 79.5%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 57.7%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 67.2%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 74.6%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 70.3%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

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: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-10-30

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: 32.3%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 66.0%
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: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 85.2%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

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: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

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: 59.4%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 31.2%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.