Molecule card · MolClass #155728

O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12

O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12: 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: 155728
InChIKey: NTDLXWMIWOECHG-UHFFFAOYSA-N
Canonical SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC(O)=C12)C=5C=CC(O)=CC5
Standard InChI: InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2
Stored Murcko scaffold: O1C(=C[CH]c2ccc(OC3OCCCC3OC4OCCC4)cc12)c5ccccc5

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.

2060499#18506

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 8; CDK 2.12 · 2026-11-01
Rotatable bonds: 7; CDK 2.12 · 2026-11-01
Topological polar surface area: 225.06 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 564.493 g/mol; CDK 2.12 · 2026-11-01
XLogP: -0.229; 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: 80.2%
Applicability domain: In domain
Scaffold similarity: 69.7%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.8%
Applicability domain: In domain
Scaffold similarity: 64.3%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.7%
Applicability domain: In domain
Scaffold similarity: 59.6%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.2%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 79.5%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 66.4%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 95.8%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 76.0%
Applicability domain: In domain
Scaffold similarity: 54.1%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 75.9%
Applicability domain: In domain
Scaffold similarity: 53.6%

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: 62.7%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.3%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

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: 47.3%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.6%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 74.7%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 76.9%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 51.1%

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: In domain
Scaffold similarity: 50.5%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

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: 82.4%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.