Structure of molecule 155410

Molecule card · MolClass #155410

Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1

Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1: 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
155410
InChIKey
PGLIUCLTXOYQMV-UHFFFAOYSA-N
Canonical SMILES
Cl.Cl.O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3
Standard InChI
InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H
Stored Murcko scaffold
c1ccc(cc1)C(c2ccccc2)N3CCNCC3

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
5
CDK 2.12 · 2026-11-01
Hydrogen bond donors
1
CDK 2.12 · 2026-11-01
Rotatable bonds
8
CDK 2.12 · 2026-11-01
Topological polar surface area
53.01 Ų
CDK 2.12 · 2026-11-01
Molecular weight
461.81 g/mol
CDK 2.12 · 2026-11-01
XLogP
3.829
CDK 2.12 · 2026-11-01

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

active

Model confidence
56.3%
Applicability domain
In domain
Scaffold similarity
85.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
51.8%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
79.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
71.4%
Applicability domain
In domain
Scaffold similarity
66.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
71.1%
Applicability domain
In domain
Scaffold similarity
67.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
74.2%
Applicability domain
In domain
Scaffold similarity
56.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
74.0%
Applicability domain
In domain
Scaffold similarity
63.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
72.0%
Applicability domain
In domain
Scaffold similarity
57.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.3%
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
63.2%

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
49.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
81.3%
Applicability domain
In domain
Scaffold similarity
71.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
95.5%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
92.3%
Applicability domain
In domain
Scaffold similarity
54.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
84.2%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
85.5%
Applicability domain
In domain
Scaffold similarity
55.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
95.2%
Applicability domain
In domain
Scaffold similarity
69.0%

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
56.2%

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
71.5%

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
85.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.