Structure of molecule 156476

Molecule card · MolClass #156476

COc1cc2CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC

COc1cc2CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC: 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
156476
InChIKey
PRGILOMAMBLWNG-UHFFFAOYSA-N
Canonical SMILES
O=C1C=C2C(=CC=C1O)C3=C(OC)C(OC)=C(OC)C=C3CCC2NC(=O)C
Standard InChI
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)
Stored Murcko scaffold
C1=CC=C2c3ccccc3CCCC2=C[CH]1

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
4
CDK 2.12 · 2026-11-03
Hydrogen bond donors
2
CDK 2.12 · 2026-11-03
Rotatable bonds
5
CDK 2.12 · 2026-11-03
Topological polar surface area
94.09 Ų
CDK 2.12 · 2026-11-03
Molecular weight
385.411 g/mol
CDK 2.12 · 2026-11-03
XLogP
1.773
CDK 2.12 · 2026-11-03

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
45.0%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
91.7%
Applicability domain
Outside domain
Scaffold similarity
46.5%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
98.4%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
83.6%
Applicability domain
In domain
Scaffold similarity
66.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.4%
Applicability domain
In domain
Scaffold similarity
61.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
57.4%
Applicability domain
Outside domain
Scaffold similarity
36.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
72.9%
Applicability domain
Outside domain
Scaffold similarity
37.3%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
80.0%
Applicability domain
Outside domain
Scaffold similarity
38.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.3%

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
40.9%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
66.7%
Applicability domain
In domain
Scaffold similarity
56.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
34.5%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.9%

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
59.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
53.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
82.0%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
62.3%
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
61.1%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
98.6%
Applicability domain
In domain
Scaffold similarity
62.9%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.5%
Applicability domain
Outside domain
Scaffold similarity
31.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
63.5%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.