Structure of molecule 151354

Molecule card · MolClass #151354

Cc1cc(C)cc(c1)n1c(N)c(C#N)c2nc3ccccc3nc12

Cc1cc(C)cc(c1)n1c(N)c(C#N)c2nc3ccccc3nc12: 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
151354
InChIKey
GURFPKMGNSYEPR-UHFFFAOYSA-N
Canonical SMILES
N#CC=1C=2N=C3C=CC=CC3=NC2N(C=4C=C(C=C(C4)C)C)C1N
Standard InChI
InChI=1S/C19H15N5/c1-11-7-12(2)9-13(8-11)24-18(21)14(10-20)17-19(24)23-16-6-4-3-5-15(16)22-17/h3-9H,21H2,1-2H3
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
4
CDK 2.12 · 2026-10-29
Hydrogen bond donors
1
CDK 2.12 · 2026-10-29
Rotatable bonds
1
CDK 2.12 · 2026-10-29
Topological polar surface area
80.52 Ų
CDK 2.12 · 2026-10-29
Molecular weight
313.357 g/mol
CDK 2.12 · 2026-10-29
XLogP
3.992
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
91.9%
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
92.9%
Applicability domain
Outside domain
Scaffold similarity
33.6%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
84.0%
Applicability domain
In domain
Scaffold similarity
65.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
63.3%

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

Non-aggregator

Model confidence
55.1%
Applicability domain
Outside domain
Scaffold similarity
45.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
82.1%
Applicability domain
Outside domain
Scaffold similarity
30.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
83.9%
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
96.5%
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
71.4%
Applicability domain
Outside domain
Scaffold similarity
36.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
70.8%
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
90.2%
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

inhibitor

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

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
80.5%
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
72.0%
Applicability domain
In domain
Scaffold similarity
51.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
97.7%
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
80.9%
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

No Synergy

Model confidence
91.9%
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
97.6%
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
64.5%
Applicability domain
Outside domain
Scaffold similarity
31.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.