Molecule card · MolClass #151643

CN(C1CCCC1)C1CCN(CC1)C1C=Cc2nncn2N=1

CN(C1CCCC1)C1CCN(CC1)C1C=Cc2nncn2N=1: 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: 151643
InChIKey: NKCQNLKBCQSWLT-UHFFFAOYSA-N
Canonical SMILES: N=1N=C2C=CC(=NN2C1)N3CCC(N(C)C4CCCC4)CC3
Standard InChI: InChI=1S/C16H24N6/c1-20(13-4-2-3-5-13)14-8-10-21(11-9-14)16-7-6-15-18-17-12-22(15)19-16/h6-7,12-14H,2-5,8-11H2,1H3
Stored Murcko scaffold: n1nc2ccc(nn2c1)N3CCC(NC4CCCC4)CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 3; CDK 2.12 · 2026-10-29
Topological polar surface area: 49.56 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 300.403 g/mol; CDK 2.12 · 2026-10-29
XLogP: 5.042; 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: 92.8%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 93.1%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.9%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 82.1%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.2%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 97.2%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.9%

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: 79.3%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-29

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: 40.9%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 31.2%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 31.1%

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: 34.5%

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: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

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: 73.8%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.