Structure of molecule 151356

Molecule card · MolClass #151356

CCOC(=O)c1c(N)n(c2ccc(C)c(Cl)c2)c2nc3ccccc3nc21

CCOC(=O)c1c(N)n(c2ccc(C)c(Cl)c2)c2nc3ccccc3nc21: 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
151356
InChIKey
WLSJEVQDLXPDMN-UHFFFAOYSA-N
Canonical SMILES
O=C(OCC)C=1C=2N=C3C=CC=CC3=NC2N(C4=CC=C(C(Cl)=C4)C)C1N
Standard InChI
InChI=1S/C20H17ClN4O2/c1-3-27-20(26)16-17-19(24-15-7-5-4-6-14(15)23-17)25(18(16)22)12-9-8-11(2)13(21)10-12/h4-10H,3,22H2,1-2H3
Stored Murcko scaffold
n1c2ccccc2nc3c1ccn3-c4ccccc4

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 · 2026-10-29
Hydrogen bond donors
1
CDK 2.12 · 2026-10-29
Rotatable bonds
4
CDK 2.12 · 2026-10-29
Topological polar surface area
83.03 Ų
CDK 2.12 · 2026-10-29
Molecular weight
380.828 g/mol
CDK 2.12 · 2026-10-29
XLogP
5.031
CDK 2.12 · 2026-10-29

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
33.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
98.7%
Applicability domain
Outside domain
Scaffold similarity
33.6%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
79.1%
Applicability domain
In domain
Scaffold similarity
65.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.4%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.0%
Applicability domain
Outside domain
Scaffold similarity
29.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
63.2%
Applicability domain
Outside domain
Scaffold similarity
45.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
30.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
60.6%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
56.0%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
64.3%
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
86.7%
Applicability domain
Outside domain
Scaffold similarity
36.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
95.3%
Applicability domain
In domain
Scaffold similarity
70.4%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
36.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
50.4%
Applicability domain
Outside domain
Scaffold similarity
31.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
61.0%
Applicability domain
In domain
Scaffold similarity
51.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
55.9%
Applicability domain
Outside domain
Scaffold similarity
47.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
94.9%
Applicability domain
Outside domain
Scaffold similarity
28.5%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
56.2%
Applicability domain
Outside domain
Scaffold similarity
30.0%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
26.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
78.5%
Applicability domain
Outside domain
Scaffold similarity
31.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.