Molecule card · MolClass #151731

CCN(CC)CCNC1=CC(C)=Nc2n1nc(C)c2c1ccc(Cl)cc1

CCN(CC)CCNC1=CC(C)=Nc2n1nc(C)c2c1ccc(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: 151731
InChIKey: GQZMHEHIUIBAJG-UHFFFAOYSA-N
Canonical SMILES: ClC1=CC=C(C=C1)C2=C3N=C(C=C(NCCN(CC)CC)N3N=C2C)C
Standard InChI: InChI=1S/C20H26ClN5/c1-5-25(6-2)12-11-22-18-13-14(3)23-20-19(15(4)24-26(18)20)16-7-9-17(21)10-8-16/h7-10,13,22H,5-6,11-12H2,1-4H3
Stored Murcko scaffold: n1cccn2ncc(-c3ccccc3)c12

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.

2061924#16293
3026610#16911
49668773#31684
24805960#32745
24812765#33030
14741748#51479

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: 7; CDK 2.12 · 2026-10-29
Topological polar surface area: 45.46 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 371.908 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.588; 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

active

Model confidence: 79.7%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 75.3%
Applicability domain: In domain
Scaffold similarity: 85.2%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 79.3%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 61.6%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 51.5%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 71.8%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-10-29

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: 31.6%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.0%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 77.3%
Applicability domain: In domain
Scaffold similarity: 54.6%

Recorded 2026-10-29

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: 43.2%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 79.5%
Applicability domain: Outside domain
Scaffold similarity: 31.2%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 98.4%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 58.3%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-29

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: 24.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 67.5%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.