Molecule card · MolClass #155740

COc1c2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c13)OC(C)(C)C=C2

COc1c2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c13)OC(C)(C)C=C2: 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: 155740
InChIKey: OKBNMQXBQLZQEM-UHFFFAOYSA-N
Canonical SMILES: O=C1C(=COC=2C=C3OC(C=CC3=C(OC)C21)(C)C)C=4C=CC=5OCOC5C4
Standard InChI: InChI=1S/C22H18O6/c1-22(2)7-6-13-16(28-22)9-18-19(21(13)24-3)20(23)14(10-25-18)12-4-5-15-17(8-12)27-11-26-15/h4-10H,11H2,1-3H3
Stored Murcko scaffold: O1C=C([CH]c2cc3C=CCOc3cc12)c4ccc5OCOc5c4

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.

ROBUSTONE#2400

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 2; CDK 2.12 · 2026-11-01
Topological polar surface area: 63.22 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 378.376 g/mol; CDK 2.12 · 2026-11-01
XLogP: 3.782; CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 66.4%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.4%
Applicability domain: In domain
Scaffold similarity: 53.6%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 75.5%
Applicability domain: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 67.9%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.2%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 51.5%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 53.0%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 86.7%
Applicability domain: In domain
Scaffold similarity: 70.4%

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: 25.6%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 81.7%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 59.8%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 80.9%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-11-01

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: 39.5%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.