Structure of molecule 151917

Molecule card · MolClass #151917

COc1cc(C(O)=O)c2Oc3c(C(O)O)c(O)cc(C)c3C(=O)Oc2c1C

COc1cc(C(O)=O)c2Oc3c(C(O)O)c(O)cc(C)c3C(=O)Oc2c1C: 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
151917
InChIKey
DZSLRPXYSOUCNV-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C1=CC(OC)=C(C=2OC(=O)C3=C(OC21)C(=C(O)C=C3C)C(O)O)C
Standard InChI
InChI=1S/C18H16O9/c1-6-4-9(19)12(17(22)23)15-11(6)18(24)27-13-7(2)10(25-3)5-8(16(20)21)14(13)26-15/h4-5,17,19,22-23H,1-3H3,(H,20,21)
Stored Murcko scaffold
O1[CH]c2ccccc2Oc3ccccc13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-10-30
Hydrogen bond donors
4
CDK 2.12 · 2026-10-30
Rotatable bonds
3
CDK 2.12 · 2026-10-30
Topological polar surface area
142.75 Ų
CDK 2.12 · 2026-10-30
Molecular weight
376.315 g/mol
CDK 2.12 · 2026-10-30
XLogP
2.08
CDK 2.12 · 2026-10-30

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
61.1%
Applicability domain
In domain
Scaffold similarity
66.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.8%
Applicability domain
In domain
Scaffold similarity
67.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
68.7%
Applicability domain
Outside domain
Scaffold similarity
49.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
71.3%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
84.3%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.7%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
57.0%
Applicability domain
Outside domain
Scaffold similarity
32.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
78.0%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
85.0%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

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
65.6%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence
80.5%
Applicability domain
Outside domain
Scaffold similarity
37.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
89.0%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

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
52.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
96.4%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
89.6%
Applicability domain
Outside domain
Scaffold similarity
50.0%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
64.3%
Applicability domain
Outside domain
Scaffold similarity
44.8%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
74.1%
Applicability domain
Outside domain
Scaffold similarity
45.3%

Recorded

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
96.7%
Applicability domain
Outside domain
Scaffold similarity
44.2%

Recorded

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
46.2%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
90.5%
Applicability domain
Outside domain
Scaffold similarity
49.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.