Molecule card · MolClass #152662

COc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc(OC)c1OC

COc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc(OC)c1OC: 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: 152662
InChIKey: FCBJZYDIJASIOP-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=CC=1C=C(OC)C(OC)=C(OC)C1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3
Standard InChI: InChI=1S/C24H24N2O5/c1-29-20-14-17(15-21(30-2)22(20)31-3)16-25-26-23(27)24(28,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,28H,1-3H3,(H,26,27)
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C(c2ccccc2)c3ccccc3

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.

OC(C(=O)NN=Cc1cccc(Cl)c1)(c1ccccc1)c1ccccc1#152641
OC(C(=O)NN=Cc1cccc(I)c1)(c1ccccc1)c1ccccc1#152647
CSc1ccc(cc1)C=NNC(=O)C(O)(c1ccccc1)c1ccccc1#153307

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 9; CDK 2.12 · 2026-10-30
Topological polar surface area: 89.38 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 420.459 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.259; 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: 97.1%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 70.4%
Applicability domain: In domain
Scaffold similarity: 64.5%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.1%
Applicability domain: In domain
Scaffold similarity: 55.1%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 64.4%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 50.7%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 56.8%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 97.9%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.1%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.5%
Applicability domain: In domain
Scaffold similarity: 73.1%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

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: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 63.9%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 89.9%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

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: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

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: 29.8%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 94.6%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.