Structure of molecule 153840

Molecule card · MolClass #153840

Cl.COc1ccccc1N1CCNCC1

Cl.COc1ccccc1N1CCNCC1: 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
153840
InChIKey
DDMVHGULHRJOEC-UHFFFAOYSA-N
Canonical SMILES
Cl.O(C=1C=CC=CC1N2CCNCC2)C
Standard InChI
InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
Stored Murcko scaffold
c1ccc(cc1)N2CCNCC2

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
1
CDK 2.12 · 2026-10-31
Rotatable bonds
2
CDK 2.12 · 2026-10-31
Topological polar surface area
24.5 Ų
CDK 2.12 · 2026-10-31
Molecular weight
228.719 g/mol
CDK 2.12 · 2026-10-31
XLogP
2.182
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
95.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
64.9%
Applicability domain
In domain
Scaffold similarity
87.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.5%
Applicability domain
In domain
Scaffold similarity
57.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
90.2%
Applicability domain
In domain
Scaffold similarity
67.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
98.6%
Applicability domain
In domain
Scaffold similarity
65.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
73.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
96.1%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
91.5%
Applicability domain
Outside domain
Scaffold similarity
44.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
75.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
77.3%
Applicability domain
In domain
Scaffold similarity
83.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
97.3%
Applicability domain
In domain
Scaffold similarity
57.1%

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
37.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
In domain
Scaffold similarity
87.4%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
91.6%
Applicability domain
In domain
Scaffold similarity
51.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

active

Model confidence
57.2%
Applicability domain
In domain
Scaffold similarity
56.1%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
95.9%
Applicability domain
In domain
Scaffold similarity
53.8%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
99.9%
Applicability domain
In domain
Scaffold similarity
55.5%

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
52.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
88.2%
Applicability domain
In domain
Scaffold similarity
68.6%

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
87.4%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
89.1%
Applicability domain
In domain
Scaffold similarity
68.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.