Molecule card · MolClass #151648

COc1ccc(cc1)c1nc2ccc(cc2nc1c1ccc(OC)cc1)C(O)=O

COc1ccc(cc1)c1nc2ccc(cc2nc1c1ccc(OC)cc1)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: 151648
InChIKey: UDTOEGLUGAXBLG-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1=CC=C2N=C(C=3C=CC(OC)=CC3)C(=NC2=C1)C=4C=CC(OC)=CC4
Standard InChI: InChI=1S/C23H18N2O4/c1-28-17-8-3-14(4-9-17)21-22(15-5-10-18(29-2)11-6-15)25-20-13-16(23(26)27)7-12-19(20)24-21/h3-13H,1-2H3,(H,26,27)
Stored Murcko scaffold: n1c2ccccc2nc(-c3ccccc3)c1-c4ccccc4

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.

1668612#12436
1451537#13406
1378927#13437
1354763#13442
24789492#49654

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: 81.54 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 386.401 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.465; 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: 99.5%
Applicability domain: In domain
Scaffold similarity: 60.7%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 60.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 71.8%
Applicability domain: In domain
Scaffold similarity: 88.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 78.5%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 82.3%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: In domain
Scaffold similarity: 77.2%

Recorded 2026-10-29

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: 43.1%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 77.2%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-10-29

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: 56.9%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 54.0%
Applicability domain: In domain
Scaffold similarity: 67.8%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 67.6%
Applicability domain: In domain
Scaffold similarity: 69.2%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 91.0%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-29

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: 29.0%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 54.7%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.