Molecule card · MolClass #151681

CCN(CC)C(=O)C1CCCN(C1)c1ncnc2n(ncc12)c1ccc(C)cc1C

CCN(CC)C(=O)C1CCCN(C1)c1ncnc2n(ncc12)c1ccc(C)cc1C: 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: 151681
InChIKey: JCKUTDZMKPYQEC-UHFFFAOYSA-N
Canonical SMILES: O=C(N(CC)CC)C1CN(C=2N=CN=C3C2C=NN3C4=CC=C(C=C4C)C)CCC1
Standard InChI: InChI=1S/C23H30N6O/c1-5-27(6-2)23(30)18-8-7-11-28(14-18)21-19-13-26-29(22(19)25-15-24-21)20-10-9-16(3)12-17(20)4/h9-10,12-13,15,18H,5-8,11,14H2,1-4H3
Stored Murcko scaffold: n1cnc(c2cnn(c12)-c3ccccc3)N4CCCCC4

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.

7971148#30899
7969462#52014
7970625#52015
CC1CCN(CC1)c1ncnc2n(ncc12)c1ccccc1#151682
NC(=O)C1CCN(CC1)c1ncnc2n(ncc12)c1ccc(Cl)cc1#151683

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 6; CDK 2.12 · 2026-10-29
Topological polar surface area: 67.15 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 406.525 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.368; 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: 94.0%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.6%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 93.4%
Applicability domain: In domain
Scaffold similarity: 81.2%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.8%
Applicability domain: In domain
Scaffold similarity: 77.3%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 78.8%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 53.8%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 66.4%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 83.2%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

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: 37.4%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 22.4%

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: 96.3%
Applicability domain: In domain
Scaffold similarity: 54.8%

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: 36.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 62.2%
Applicability domain: Outside domain
Scaffold similarity: 28.8%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 55.7%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-10-29

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: 32.6%

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: 52.2%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 21.1%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.3%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.