Structure of molecule 153574

Molecule card · MolClass #153574

[O-][N+](=O)c1cccc(c1)C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc(Cl)cc1)C(=O)OC

[O-][N+](=O)c1cccc(c1)C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc(Cl)cc1)C(=O)OC: 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
153574
InChIKey
OAIKPLMYFBDBTD-UHFFFAOYSA-N
Canonical SMILES
O=C(OC)C1=C(NC2=C(C(=O)CC(C3=CC=C(Cl)C=C3)C2)C1C=4C=CC=C(C4)[N+](=O)[O-])C
Standard InChI
InChI=1S/C24H21ClN2O5/c1-13-21(24(29)32-2)22(15-4-3-5-18(10-15)27(30)31)23-19(26-13)11-16(12-20(23)28)14-6-8-17(25)9-7-14/h3-10,16,22,26H,11-12H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2C=CNC3=C2[CH]CC(c4ccccc4)C3

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 · 2026-10-31
Hydrogen bond donors
1
CDK 2.12 · 2026-10-31
Rotatable bonds
5
CDK 2.12 · 2026-10-31
Topological polar surface area
98.54 Ų
CDK 2.12 · 2026-10-31
Molecular weight
452.888 g/mol
CDK 2.12 · 2026-10-31
XLogP
4.627
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
98.7%
Applicability domain
Outside domain
Scaffold similarity
39.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
92.3%
Applicability domain
Outside domain
Scaffold similarity
39.0%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
68.9%
Applicability domain
In domain
Scaffold similarity
77.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
88.2%
Applicability domain
In domain
Scaffold similarity
69.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.5%
Applicability domain
Outside domain
Scaffold similarity
42.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
92.6%
Applicability domain
Outside domain
Scaffold similarity
47.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
72.3%
Applicability domain
Outside domain
Scaffold similarity
43.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
79.4%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
65.3%
Applicability domain
In domain
Scaffold similarity
71.6%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
66.7%
Applicability domain
Outside domain
Scaffold similarity
41.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
84.6%
Applicability domain
In domain
Scaffold similarity
52.4%

Recorded

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
41.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
40.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
66.0%
Applicability domain
Outside domain
Scaffold similarity
44.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
57.4%
Applicability domain
Outside domain
Scaffold similarity
45.7%

Recorded

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
41.4%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
81.0%
Applicability domain
Outside domain
Scaffold similarity
45.8%

Recorded

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
35.4%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
83.8%
Applicability domain
Outside domain
Scaffold similarity
41.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.