Molecule card · MolClass #155601

O=C(Oc1cc(O)cc2c1CC(OC(=O)c1cc(O)c(O)c(O)c1)C(c1cc(O)c(O)c(O)c1)O2)c1cc(O)c(O)c(O)c1

O=C(Oc1cc(O)cc2c1CC(OC(=O)c1cc(O)c(O)c(O)c1)C(c1cc(O)c(O)c(O)c1)O2)c1cc(O)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: 155601
InChIKey: RKUDRJTZBDEGNP-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1=CC(O)=CC=2OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)CC12)C5=CC(O)=C(O)C(O)=C5
Standard InChI: InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2
Stored Murcko scaffold: O([CH]c1ccccc1)c2cccc3OC(c4ccccc4)C(O[CH]c5ccccc5)Cc23

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: 13; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 10; CDK 2.12 · 2026-11-01
Rotatable bonds: 7; CDK 2.12 · 2026-11-01
Topological polar surface area: 264.13 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 610.477 g/mol; CDK 2.12 · 2026-11-01
XLogP: 5.129; 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: 86.1%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.4%
Applicability domain: In domain
Scaffold similarity: 61.0%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 51.8%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 79.5%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.4%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 76.0%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 77.0%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 66.4%
Applicability domain: Outside domain
Scaffold similarity: 48.7%

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: 60.0%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 50.9%
Applicability domain: In domain
Scaffold similarity: 55.3%

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: Outside domain
Scaffold similarity: 44.6%

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: 40.2%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 75.7%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

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: 59.9%

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: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

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: In domain
Scaffold similarity: 54.9%

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: 62.8%
Applicability domain: In domain
Scaffold similarity: 50.4%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.