Molecule card · MolClass #155621

O=C(Oc1cc(OC(=O)c2ccccc2)c2c(c1)OC(c1ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c1)C(OC(=O)c1ccccc1)C2)c1ccccc1

O=C(Oc1cc(OC(=O)c2ccccc2)c2c(c1)OC(c1ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c1)C…: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID: 155621
InChIKey: RFKGHGMSJVVYTB-UHFFFAOYSA-N
Canonical SMILES: O=C(OC=1C=C(OC(=O)C=2C=CC=CC2)C3=C(OC(C4=CC=C(OC(=O)C=5C=CC=CC5)C(OC(=O)C=6C=CC=CC6)=C4)C(OC(=O)C=7C=CC=CC7)C3)C1)C=8C=CC=CC8
Standard InChI: InChI=1S/C50H34O11/c51-46(32-16-6-1-7-17-32)56-38-29-41-39(42(30-38)59-48(53)34-20-10-3-11-21-34)31-44(61-50(55)36-24-14-5-15-25-36)45(57-41)37-26-27-40(58-47(52)33-18-8-2-9-19-33)43(28-37)60-49(54)35-22-12-4-13-23-35/h1-30,44-45H,31H2
Stored Murcko scaffold: O([CH]c1ccccc1)c2cc(O[CH]c3ccccc3)c4c(OC(c5ccc(O[CH]c6ccccc6)c(O[CH]c7ccccc7)c5)C(O[CH]c8ccccc8)C4)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: 6; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 16; CDK 2.12 · 2026-11-01
Topological polar surface area: 140.73 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 810.8 g/mol; CDK 2.12 · 2026-11-01
XLogP: 11.121; 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

active

Model confidence: 86.4%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 67.4%
Applicability domain: In domain
Scaffold similarity: 58.0%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 53.0%
Applicability domain: In domain
Scaffold similarity: 52.6%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 58.9%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.1%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 44.5%

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: 54.9%

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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 61.8%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.3%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 75.7%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

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: 34.1%

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: 51.4%

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: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

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: 47.0%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 82.6%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.