Molecule card · MolClass #155052

[O-][N+](O)=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1

[O-][N+](O)=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1: 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: 155052
InChIKey: ZHPWRQIPPNZNML-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])O.ClC1=CC=C(C=C1)CCC(SC=2C(Cl)=CC=CC2Cl)CN3C=NC=C3
Standard InChI: InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
Stored Murcko scaffold: n1ccn(c1)CC(Sc2ccccc2)CCc3ccccc3

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.

Butoconazole nitrate#1865

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 7; CDK 2.12 · 2026-11-01
Topological polar surface area: 106.49 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 474.79 g/mol; CDK 2.12 · 2026-11-01
XLogP: 6.579; CDK 2.12 · 2026-11-01

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: 83.7%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.1%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 86.6%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 73.8%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.3%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-11-01

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: 32.4%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 98.8%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-11-01

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: 33.7%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 31.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.0%
Applicability domain: Outside domain
Scaffold similarity: 26.4%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app-

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 26.4%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 57.9%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.