Molecule card · MolClass #152608

COc1cc(NCc2cc(I)c(O)c(OC)c2)cc(OC)c1

COc1cc(NCc2cc(I)c(O)c(OC)c2)cc(OC)c1: 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: 152608
InChIKey: GAEIKBRXOIYTQA-UHFFFAOYSA-N
Canonical SMILES: IC=1C=C(C=C(OC)C1O)CNC=2C=C(OC)C=C(OC)C2
Standard InChI: InChI=1S/C16H18INO4/c1-20-12-6-11(7-13(8-12)21-2)18-9-10-4-14(17)16(19)15(5-10)22-3/h4-8,18-19H,9H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)NCc2ccccc2

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.

(3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
2045-52-5#2987
92-59-1#5415
833988#10662
833981#10663
766823#10709
1914316#12578
1914321#12579
1914360#12584
1698#20172
1778#20252
ZINC20430546#23589
26660820#33857
22414337#34805
7974262#35365
24821890#49156
22403684#50186
22403589#50187
17505464#50689
17415096#50867

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 6; CDK 2.12 · 2026-10-30
Topological polar surface area: 59.95 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 415.224 g/mol; CDK 2.12 · 2026-10-30
XLogP: 3.517; CDK 2.12 · 2026-10-30

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: 93.5%
Applicability domain: In domain
Scaffold similarity: 86.2%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.7%
Applicability domain: In domain
Scaffold similarity: 87.1%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 71.3%
Applicability domain: In domain
Scaffold similarity: 97.0%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 88.0%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 51.5%
Applicability domain: In domain
Scaffold similarity: 63.6%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 89.6%
Applicability domain: In domain
Scaffold similarity: 87.7%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 56.4%
Applicability domain: In domain
Scaffold similarity: 64.3%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 96.3%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 61.9%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 89.5%
Applicability domain: In domain
Scaffold similarity: 85.0%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: In domain
Scaffold similarity: 70.6%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 74.7%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-10-30

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: 84.8%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 69.0%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 60.5%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 58.0%
Applicability domain: In domain
Scaffold similarity: 73.0%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 51.2%
Applicability domain: In domain
Scaffold similarity: 81.2%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 97.1%
Applicability domain: In domain
Scaffold similarity: 68.3%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 89.1%
Applicability domain: In domain
Scaffold similarity: 72.1%

Recorded 2026-10-30

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: 39.2%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 63.6%
Applicability domain: In domain
Scaffold similarity: 69.4%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.