Structure of molecule 153657

Molecule card · MolClass #153657

Cl.COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC

Cl.COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC: 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
153657
InChIKey
GYBONEHHSUABAO-UHFFFAOYSA-N
Canonical SMILES
Cl.O(C1=CC=C(C=C1OC)CCN(C)CCC2=CC=C(OC)C(OC)=C2)C
Standard InChI
InChI=1S/C21H29NO4.ClH/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5;/h6-9,14-15H,10-13H2,1-5H3;1H
Stored Murcko scaffold
c1ccc(cc1)CCNCCc2ccccc2

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 · 2026-10-31
Hydrogen bond donors
0
CDK 2.12 · 2026-10-31
Rotatable bonds
10
CDK 2.12 · 2026-10-31
Topological polar surface area
40.16 Ų
CDK 2.12 · 2026-10-31
Molecular weight
395.921 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.703
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
92.0%
Applicability domain
Outside domain
Scaffold similarity
50.0%

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
57.3%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
77.7%
Applicability domain
In domain
Scaffold similarity
81.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
61.5%
Applicability domain
In domain
Scaffold similarity
82.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
58.4%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
79.1%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
62.2%
Applicability domain
In domain
Scaffold similarity
72.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
60.8%
Applicability domain
In domain
Scaffold similarity
87.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.5%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
87.9%
Applicability domain
In domain
Scaffold similarity
55.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
62.5%
Applicability domain
In domain
Scaffold similarity
63.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
69.6%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
73.6%
Applicability domain
In domain
Scaffold similarity
67.3%

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
76.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
78.8%
Applicability domain
In domain
Scaffold similarity
66.1%

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
70.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
86.4%
Applicability domain
In domain
Scaffold similarity
72.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.5%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
91.1%
Applicability domain
In domain
Scaffold similarity
78.3%

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
41.9%

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
79.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.