Structure of molecule 151677

Molecule card · MolClass #151677

Cc1cccc(Nc2ncnc3n(ncc23)c2ccc(Cl)cc2)c1

Cc1cccc(Nc2ncnc3n(ncc23)c2ccc(Cl)cc2)c1: 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
151677
InChIKey
WXCCYGGDTQAODI-UHFFFAOYSA-N
Canonical SMILES
ClC1=CC=C(C=C1)N2N=CC=3C(=NC=NC32)NC4=CC=CC(=C4)C
Standard InChI
InChI=1S/C18H14ClN5/c1-12-3-2-4-14(9-12)23-17-16-10-22-24(18(16)21-11-20-17)15-7-5-13(19)6-8-15/h2-11H,1H3,(H,20,21,23)
Stored Murcko scaffold
n1cnc2c(cnn2-c3ccccc3)c1Nc4ccccc4

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
4
CDK 2.12 · 2026-10-29
Hydrogen bond donors
1
CDK 2.12 · 2026-10-29
Rotatable bonds
3
CDK 2.12 · 2026-10-29
Topological polar surface area
55.63 Ų
CDK 2.12 · 2026-10-29
Molecular weight
335.791 g/mol
CDK 2.12 · 2026-10-29
XLogP
4.953
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
83.0%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
66.2%
Applicability domain
Outside domain
Scaffold similarity
34.7%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
81.9%
Applicability domain
In domain
Scaffold similarity
72.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.5%
Applicability domain
In domain
Scaffold similarity
77.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.1%
Applicability domain
Outside domain
Scaffold similarity
29.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.6%
Applicability domain
Outside domain
Scaffold similarity
32.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
53.4%
Applicability domain
Outside domain
Scaffold similarity
34.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
67.8%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
91.8%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
75.0%
Applicability domain
Outside domain
Scaffold similarity
32.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
77.3%
Applicability domain
Outside domain
Scaffold similarity
22.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
71.2%
Applicability domain
In domain
Scaffold similarity
51.7%

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
36.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
92.5%
Applicability domain
Outside domain
Scaffold similarity
25.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
50.0%
Applicability domain
Outside domain
Scaffold similarity
31.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
52.4%
Applicability domain
Outside domain
Scaffold similarity
30.9%

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
30.8%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
87.8%
Applicability domain
Outside domain
Scaffold similarity
28.6%

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
20.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
73.3%
Applicability domain
Outside domain
Scaffold similarity
37.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.