Molecule card · MolClass #156428

COc1cc2CCN(C)C3Oc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4

COc1cc2CCN(C)C3Oc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4: 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: 156428
InChIKey: ZFVQCIZYTMRXPL-UHFFFAOYSA-N
Canonical SMILES: OC1=CC=C2OC3C4=C(OC5=CC=C(C=C5)CC6C7=CC(OC1=C2)=C(OC)C=C7CCN6C)C(O)=C(OC)C=C4CCN3C
Standard InChI: InChI=1S/C35H36N2O7/c1-36-13-11-21-16-29(40-3)30-19-25(21)26(36)15-20-5-7-23(8-6-20)42-34-32-22(17-31(41-4)33(34)39)12-14-37(2)35(32)43-24-9-10-27(38)28(18-24)44-30/h5-10,16-19,26,35,38-39H,11-15H2,1-4H3
Stored Murcko scaffold: O1c2cccc(OC3NCCc4cccc(Oc5ccc(cc5)CC6NCCc7ccc1cc76)c43)c2

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: 4; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-02
Rotatable bonds: 2; CDK 2.12 · 2026-11-02
Topological polar surface area: 93.09 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 596.671 g/mol; CDK 2.12 · 2026-11-02
XLogP: 4.844; CDK 2.12 · 2026-11-02

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: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 33.1%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 71.8%
Applicability domain: In domain
Scaffold similarity: 54.3%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.3%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 75.2%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 54.1%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.5%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 71.4%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-11-02

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: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-11-02

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 56.8%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 51.0%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 82.3%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-11-02

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: In domain
Scaffold similarity: 52.4%

Recorded 2026-11-02

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: 24.6%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 61.5%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.