Molecule card · MolClass #156279

OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1c1c(O)c(O)c(O)cc1C1Oc2cc(O)cc(O)c2CC1OC(=O)c1cc(O)c(O)c(O)c1

OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1c1c(O)c(O)c(O)cc1C1Oc2cc(O)cc(O)c2CC1OC…: 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: 156279
InChIKey: CTVAVEOYQKVFFY-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3C=4C(O)=C(O)C(O)=CC4C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7
Standard InChI: InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2
Stored Murcko scaffold: O([CH]c1ccccc1)C2Cc3ccccc3OC2c4ccccc4-c5ccccc5C6Oc7ccccc7CC6

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: 16; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 14; CDK 2.12 · 2026-11-02
Rotatable bonds: 6; CDK 2.12 · 2026-11-02
Topological polar surface area: 327.98 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 762.625 g/mol; CDK 2.12 · 2026-11-02
XLogP: 5.251; CDK 2.12 · 2026-11-02

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 83.9%
Applicability domain: In domain
Scaffold similarity: 50.2%

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: 52.5%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 79.5%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 73.3%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-11-02

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: 34.2%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 50.0%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-11-02

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: 38.2%

Recorded 2026-11-02

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: 46.6%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 66.6%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

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: 51.9%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

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: 30.8%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 58.2%
Applicability domain: Outside domain
Scaffold similarity: 46.6%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.