Structure of molecule 154363

Molecule card · MolClass #154363

COc1ccc2nccc(C(OC(C)=O)C3CC4CCN3CC4C=C)c2c1

COc1ccc2nccc(C(OC(C)=O)C3CC4CCN3CC4C=C)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
154363
InChIKey
LBXIBQQYUBUMMK-UHFFFAOYSA-N
Canonical SMILES
O=C(OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4)C
Standard InChI
InChI=1S/C22H26N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h4-7,9,12,15-16,21-22H,1,8,10-11,13H2,2-3H3
Stored Murcko scaffold
n1ccc(c2ccccc12)CC3N4CCC(CC4)C3

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-10-31
Hydrogen bond donors
0
CDK 2.12 · 2026-10-31
Rotatable bonds
6
CDK 2.12 · 2026-10-31
Topological polar surface area
51.66 Ų
CDK 2.12 · 2026-10-31
Molecular weight
366.454 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.344
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
92.4%
Applicability domain
Outside domain
Scaffold similarity
45.9%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
94.1%
Applicability domain
Outside domain
Scaffold similarity
48.0%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
84.4%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.8%
Applicability domain
In domain
Scaffold similarity
68.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
65.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
45.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
In domain
Scaffold similarity
62.1%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
69.2%
Applicability domain
In domain
Scaffold similarity
53.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.2%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
87.9%
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
92.6%
Applicability domain
In domain
Scaffold similarity
62.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
87.4%
Applicability domain
In domain
Scaffold similarity
70.0%

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
67.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
58.0%
Applicability domain
In domain
Scaffold similarity
72.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
91.0%
Applicability domain
In domain
Scaffold similarity
67.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
54.3%
Applicability domain
In domain
Scaffold similarity
69.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
85.9%
Applicability domain
In domain
Scaffold similarity
75.7%

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
In domain
Scaffold similarity
59.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
52.5%
Applicability domain
In domain
Scaffold similarity
67.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.