Structure of molecule 153397

Molecule card · MolClass #153397

COc1ccc2OC=C(C(=O)c3ccccc3Cl)C(=O)c2c1

COc1ccc2OC=C(C(=O)c3ccccc3Cl)C(=O)c2c1: 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
153397
InChIKey
RRTYRDHBQJHBKJ-UHFFFAOYSA-N
Canonical SMILES
O=C(C1=COC2=CC=C(OC)C=C2C1=O)C=3C=CC=CC3Cl
Standard InChI
InChI=1S/C17H11ClO4/c1-21-10-6-7-15-12(8-10)17(20)13(9-22-15)16(19)11-4-2-3-5-14(11)18/h2-9H,1H3
Stored Murcko scaffold
O1C=C([CH]c2ccccc2)[CH]c3ccccc13

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
2
CDK 2.12 · 2026-10-31
Hydrogen bond donors
0
CDK 2.12 · 2026-10-31
Rotatable bonds
3
CDK 2.12 · 2026-10-31
Topological polar surface area
52.6 Ų
CDK 2.12 · 2026-10-31
Molecular weight
314.72 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.688
CDK 2.12 · 2026-10-31

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
98.7%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
99.3%
Applicability domain
In domain
Scaffold similarity
50.1%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
80.6%
Applicability domain
In domain
Scaffold similarity
71.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
85.3%
Applicability domain
In domain
Scaffold similarity
71.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
78.1%
Applicability domain
In domain
Scaffold similarity
53.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
67.4%
Applicability domain
In domain
Scaffold similarity
55.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
62.2%
Applicability domain
In domain
Scaffold similarity
53.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
67.9%
Applicability domain
Outside domain
Scaffold similarity
35.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.2%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
73.6%
Applicability domain
Outside domain
Scaffold similarity
47.2%

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
61.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
59.8%
Applicability domain
Outside domain
Scaffold similarity
46.3%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
90.5%
Applicability domain
In domain
Scaffold similarity
56.1%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
75.5%
Applicability domain
Outside domain
Scaffold similarity
40.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
64.0%
Applicability domain
In domain
Scaffold similarity
53.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
58.3%
Applicability domain
In domain
Scaffold similarity
53.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
63.2%

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
51.1%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
32.6%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
46.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.