Molecule card · MolClass #155631

CC(=O)Oc1cc(-c2coc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3c2=O)cc(OC(C)=O)c1OC(C)=O

CC(=O)Oc1cc(-c2coc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3c2=O)cc(OC(C)=O)c1OC(C)=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: 155631
InChIKey: VFQVOTVAPPYKEC-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1=CC=2OC=C(C(=O)C2C(OC(=O)C)=C1OC(=O)C)C=3C=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C3)C
Standard InChI: InChI=1S/C27H22O14/c1-11(28)36-20-7-17(8-21(37-12(2)29)25(20)39-14(4)31)18-10-35-19-9-22(38-13(3)30)26(40-15(5)32)27(41-16(6)33)23(19)24(18)34/h7-10H,1-6H3
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 13; CDK 2.12 · 2026-11-01
Topological polar surface area: 184.1 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 570.456 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.979; 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: 82.6%
Applicability domain: In domain
Scaffold similarity: 73.6%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 65.5%
Applicability domain: In domain
Scaffold similarity: 72.2%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 67.0%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 64.9%
Applicability domain: In domain
Scaffold similarity: 62.1%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 68.9%
Applicability domain: In domain
Scaffold similarity: 57.7%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 73.4%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 96.9%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 62.8%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 83.0%
Applicability domain: In domain
Scaffold similarity: 59.9%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 83.7%
Applicability domain: In domain
Scaffold similarity: 57.6%

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: In domain
Scaffold similarity: 70.7%

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: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-11-02

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: 39.9%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.8%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: In domain
Scaffold similarity: 54.8%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 68.7%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 72.7%
Applicability domain: In domain
Scaffold similarity: 61.5%

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: 80.3%
Applicability domain: In domain
Scaffold similarity: 55.3%

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: In domain
Scaffold similarity: 53.0%

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: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.