Structure of molecule 155175

Molecule card · MolClass #155175

NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O

NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=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
155175
InChIKey
AUYYCJSJGJYCDS-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C(N)CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1
Standard InChI
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)
Stored Murcko scaffold
O(c1ccccc1)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 · 2026-11-01
Hydrogen bond donors
3
CDK 2.12 · 2026-11-01
Rotatable bonds
5
CDK 2.12 · 2026-11-01
Topological polar surface area
92.78 Ų
CDK 2.12 · 2026-11-01
Molecular weight
650.974 g/mol
CDK 2.12 · 2026-11-01
XLogP
2.9
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
77.7%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.2%
Applicability domain
In domain
Scaffold similarity
55.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
55.9%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
90.9%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
56.0%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.6%
Applicability domain
In domain
Scaffold similarity
56.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
74.0%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
69.0%
Applicability domain
In domain
Scaffold similarity
81.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
66.7%
Applicability domain
In domain
Scaffold similarity
81.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
93.1%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.6%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.1%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
98.7%
Applicability domain
In domain
Scaffold similarity
76.9%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
90.5%
Applicability domain
In domain
Scaffold similarity
76.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
60.8%
Applicability domain
In domain
Scaffold similarity
57.5%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
61.9%
Applicability domain
In domain
Scaffold similarity
61.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
90.9%
Applicability domain
In domain
Scaffold similarity
56.2%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
53.2%

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
55.2%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
93.2%
Applicability domain
In domain
Scaffold similarity
54.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.