Structure of molecule 151294

Molecule card · MolClass #151294

COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O

COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O: 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
151294
InChIKey
JCBDXPZTTDQDGK-UHFFFAOYSA-N
Canonical SMILES
O=C(OC)C1=CC=C(C=C1)N2NC(=O)C(=CC3=CC=C(OCC(=O)O)C(OC)=C3)C2=O
Standard InChI
InChI=1S/C21H18N2O8/c1-29-17-10-12(3-8-16(17)31-11-18(24)25)9-15-19(26)22-23(20(15)27)14-6-4-13(5-7-14)21(28)30-2/h3-10H,11H2,1-2H3,(H,22,26)(H,24,25)
Stored Murcko scaffold
c1ccc(cc1)C=C2[CH]NN([CH]2)c3ccccc3

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
8
CDK 2.12 · 2026-10-29
Hydrogen bond donors
2
CDK 2.12 · 2026-10-29
Rotatable bonds
8
CDK 2.12 · 2026-10-29
Topological polar surface area
131.47 Ų
CDK 2.12 · 2026-10-29
Molecular weight
426.377 g/mol
CDK 2.12 · 2026-10-29
XLogP
1.959
CDK 2.12 · 2026-10-29

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
In domain
Scaffold similarity
52.8%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
53.5%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
94.7%
Applicability domain
In domain
Scaffold similarity
73.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
77.7%
Applicability domain
In domain
Scaffold similarity
68.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.4%
Applicability domain
In domain
Scaffold similarity
50.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
74.5%
Applicability domain
In domain
Scaffold similarity
64.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
62.0%
Applicability domain
In domain
Scaffold similarity
53.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
63.2%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
66.7%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
77.9%
Applicability domain
In domain
Scaffold similarity
50.8%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
71.4%
Applicability domain
Outside domain
Scaffold similarity
41.1%

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
97.8%
Applicability domain
In domain
Scaffold similarity
54.0%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
93.0%
Applicability domain
Outside domain
Scaffold similarity
42.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
53.0%
Applicability domain
Outside domain
Scaffold similarity
47.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
74.2%
Applicability domain
Outside domain
Scaffold similarity
48.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
96.6%
Applicability domain
Outside domain
Scaffold similarity
46.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
31.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.