Structure of molecule 151902

Molecule card · MolClass #151902

COc1ccc(cc1)C1Oc2cc(OC)cc(OC)c2CC1O

COc1ccc(cc1)C1Oc2cc(OC)cc(OC)c2CC1O: 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
151902
InChIKey
NMLBREXWQRPOJH-UHFFFAOYSA-N
Canonical SMILES
OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C=C3
Standard InChI
InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)18-15(19)10-14-16(22-3)8-13(21-2)9-17(14)23-18/h4-9,15,18-19H,10H2,1-3H3
Stored Murcko scaffold
O1c2ccccc2CCC1c3ccccc3

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
1
CDK 2.12 · 2026-10-30
Hydrogen bond donors
1
CDK 2.12 · 2026-10-30
Rotatable bonds
4
CDK 2.12 · 2026-10-30
Topological polar surface area
57.15 Ų
CDK 2.12 · 2026-10-30
Molecular weight
316.349 g/mol
CDK 2.12 · 2026-10-30
XLogP
2.669
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
73.3%
Applicability domain
In domain
Scaffold similarity
77.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
78.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
69.4%
Applicability domain
In domain
Scaffold similarity
69.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
51.7%
Applicability domain
Outside domain
Scaffold similarity
42.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
78.6%
Applicability domain
In domain
Scaffold similarity
64.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
63.3%
Applicability domain
In domain
Scaffold similarity
50.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
36.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
77.0%
Applicability domain
In domain
Scaffold similarity
66.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
73.9%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.9%
Applicability domain
In domain
Scaffold similarity
84.7%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
40.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
70.5%
Applicability domain
In domain
Scaffold similarity
78.4%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
97.5%
Applicability domain
In domain
Scaffold similarity
61.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
52.6%
Applicability domain
Outside domain
Scaffold similarity
44.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
74.2%
Applicability domain
In domain
Scaffold similarity
69.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
77.2%
Applicability domain
In domain
Scaffold similarity
56.6%

Recorded

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
75.3%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
79.0%
Applicability domain
In domain
Scaffold similarity
75.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.