Molecule card · MolClass #151693

C(CNc1ncnc2n(ncc12)c1ccccc1)CN1CCOCC1

C(CNc1ncnc2n(ncc12)c1ccccc1)CN1CCOCC1: 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: 151693
InChIKey: HQMLWERCNASPRE-UHFFFAOYSA-N
Canonical SMILES: N=1C=NC2=C(C=NN2C=3C=CC=CC3)C1NCCCN4CCOCC4
Standard InChI: InChI=1S/C18H22N6O/c1-2-5-15(6-3-1)24-18-16(13-22-24)17(20-14-21-18)19-7-4-8-23-9-11-25-12-10-23/h1-3,5-6,13-14H,4,7-12H2,(H,19,20,21)
Stored Murcko scaffold: n1cnc2c(cnn2-c3ccccc3)c1NCCCN4CCOCC4

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: 6; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 6; CDK 2.12 · 2026-10-29
Topological polar surface area: 68.1 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 338.408 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.139; 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: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

active

Model confidence: 52.9%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 93.6%
Applicability domain: In domain
Scaffold similarity: 76.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 98.5%
Applicability domain: In domain
Scaffold similarity: 71.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 68.1%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 51.5%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.4%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.3%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

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: 90.1%
Applicability domain: In domain
Scaffold similarity: 51.3%

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: 34.5%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 61.1%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

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: 21.0%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 76.1%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.