Molecule card · MolClass #152593

COc1ccc(C=CC(=O)N2CCN(CC2)CCN2C(=O)c3cccc4cccc(C2=O)c43)cc1OC

COc1ccc(C=CC(=O)N2CCN(CC2)CCN2C(=O)c3cccc4cccc(C2=O)c43)cc1OC: 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: 152593
InChIKey: XEZCPGOQPCWCHK-UHFFFAOYSA-N
Canonical SMILES: O=C(C=CC1=CC=C(OC)C(OC)=C1)N2CCN(CCN3C(=O)C=4C=CC=C5C=CC=C(C3=O)C54)CC2
Standard InChI: InChI=1S/C29H29N3O5/c1-36-24-11-9-20(19-25(24)37-2)10-12-26(33)31-16-13-30(14-17-31)15-18-32-28(34)22-7-3-5-21-6-4-8-23(27(21)22)29(32)35/h3-12,19H,13-18H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]N2CCN(CCN3[CH]c4cccc5cccc([CH]3)c54)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-30
Rotatable bonds: 8; CDK 2.12 · 2026-10-30
Topological polar surface area: 79.39 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 499.559 g/mol; CDK 2.12 · 2026-10-30
XLogP: 3.236; 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: 98.3%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.3%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 78.6%
Applicability domain: In domain
Scaffold similarity: 61.3%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 82.3%
Applicability domain: In domain
Scaffold similarity: 64.9%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 56.1%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 65.4%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 50.0%

Recorded 2026-10-30

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: 50.0%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.1%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

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: 53.1%
Applicability domain: In domain
Scaffold similarity: 56.0%

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: 54.0%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.5%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 95.5%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

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: 81.0%
Applicability domain: In domain
Scaffold similarity: 58.1%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 61.0%
Applicability domain: In domain
Scaffold similarity: 52.7%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.