Structure of molecule 151844

Molecule card · MolClass #151844

CCOC(=O)c1ccc(N=Cc2cc(I)cc(I)c2O)cc1

CCOC(=O)c1ccc(N=Cc2cc(I)cc(I)c2O)cc1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID
151844
InChIKey
LBSYTOQOYVWHII-UHFFFAOYSA-N
Canonical SMILES
O=C(OCC)C1=CC=C(N=CC=2C=C(I)C=C(I)C2O)C=C1
Standard InChI
InChI=1S/C16H13I2NO3/c1-2-22-16(21)10-3-5-13(6-4-10)19-9-11-7-12(17)8-14(18)15(11)20/h3-9,20H,2H2,1H3
Stored Murcko scaffold
N(=Cc1ccccc1)c2ccccc2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-10-29
Hydrogen bond donors
1
CDK 2.12 · 2026-10-29
Rotatable bonds
5
CDK 2.12 · 2026-10-29
Topological polar surface area
58.89 Ų
CDK 2.12 · 2026-10-29
Molecular weight
521.089 g/mol
CDK 2.12 · 2026-10-29
XLogP
5.465
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
99.1%
Applicability domain
In domain
Scaffold similarity
76.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
95.2%
Applicability domain
In domain
Scaffold similarity
81.1%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
73.4%
Applicability domain
In domain
Scaffold similarity
68.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
85.2%
Applicability domain
In domain
Scaffold similarity
80.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
70.2%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
96.5%
Applicability domain
In domain
Scaffold similarity
76.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
60.1%
Applicability domain
Outside domain
Scaffold similarity
36.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
95.9%
Applicability domain
Outside domain
Scaffold similarity
34.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
67.2%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
92.6%
Applicability domain
In domain
Scaffold similarity
91.0%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
74.2%
Applicability domain
Outside domain
Scaffold similarity
32.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
84.3%
Applicability domain
Outside domain
Scaffold similarity
43.7%

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
33.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
67.0%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
51.4%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.4%
Applicability domain
Outside domain
Scaffold similarity
31.3%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
95.9%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
27.9%

Recorded

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
32.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.