Molecule card · MolClass #151602

CN1C=C(C(=O)N2CCC(CC2)C(N)=O)c2c3ccccc3n(C)c2C1=O

CN1C=C(C(=O)N2CCC(CC2)C(N)=O)c2c3ccccc3n(C)c2C1=O: 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: 151602
InChIKey: XEVYJOLOACXQGF-UHFFFAOYSA-N
Canonical SMILES: O=C(N)C1CCN(C(=O)C2=CN(C(=O)C3=C2C=4C=CC=CC4N3C)C)CC1
Standard InChI: InChI=1S/C20H22N4O3/c1-22-11-14(19(26)24-9-7-12(8-10-24)18(21)25)16-13-5-3-4-6-15(13)23(2)17(16)20(22)27/h3-6,11-12H,7-10H2,1-2H3,(H2,21,25)
Stored Murcko scaffold: n1cc([CH]N2CCCCC2)c3c(c1)[nH]c4ccccc43

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.

4249435#32610
24785462#46723

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: 3; CDK 2.12 · 2026-10-29
Topological polar surface area: 88.64 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 366.414 g/mol; CDK 2.12 · 2026-10-29
XLogP: 1.048; 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: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.2%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.4%
Applicability domain: In domain
Scaffold similarity: 80.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 68.0%
Applicability domain: In domain
Scaffold similarity: 69.2%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 72.3%
Applicability domain: In domain
Scaffold similarity: 58.3%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.7%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 78.6%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

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: 98.1%
Applicability domain: In domain
Scaffold similarity: 61.3%

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: In domain
Scaffold similarity: 52.3%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 56.8%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 78.4%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

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: 96.6%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

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: 65.8%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.