Molecule card · MolClass #153207

[O-][N+](=O)c1cc(ccc1OCC(=O)NN=Cc1cc2ccccc2nc1Cl)C(C)(C)CC(C)(C)C

[O-][N+](=O)c1cc(ccc1OCC(=O)NN=Cc1cc2ccccc2nc1Cl)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: 153207
InChIKey: YGYPGEDOYHVPGA-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=CC=1C=C2C=CC=CC2=NC1Cl)COC3=CC=C(C=C3[N+](=O)[O-])C(C)(C)CC(C)(C)C
Standard InChI: InChI=1S/C26H29ClN4O4/c1-25(2,3)16-26(4,5)19-10-11-22(21(13-19)31(33)34)35-15-23(32)30-28-14-18-12-17-8-6-7-9-20(17)29-24(18)27/h6-14H,15-16H2,1-5H3,(H,30,32)
Stored Murcko scaffold: N(=Cc1cnc2ccccc2c1)N[CH]COc3ccccc3

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.

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: 496.987 g/mol; CDK 2.12 · 2026-10-30
XLogP: 8.451; 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: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 99.3%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 88.8%
Applicability domain: In domain
Scaffold similarity: 60.3%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 72.4%
Applicability domain: In domain
Scaffold similarity: 58.0%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.6%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 67.2%
Applicability domain: In domain
Scaffold similarity: 54.0%

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: 76.9%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 65.6%
Applicability domain: In domain
Scaffold similarity: 70.0%

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: 42.4%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

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: 41.0%

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: 38.1%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 72.0%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-10-30

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: 38.5%

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: 66.4%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

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: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

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: 36.6%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.