Molecule card · MolClass #153305

NNC1NC(=O)C2=C(N=1)c1ccccc1CC12CCCCC1

NNC1NC(=O)C2=C(N=1)c1ccccc1CC12CCCCC1: 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: 153305
InChIKey: NNCFSJURJWWRPW-UHFFFAOYSA-N
Canonical SMILES: O=C1NC(=NC=2C=3C=CC=CC3CC4(C12)CCCCC4)NN
Standard InChI: InChI=1S/C17H20N4O/c18-21-16-19-14-12-7-3-2-6-11(12)10-17(8-4-1-5-9-17)13(14)15(22)20-16/h2-3,6-7H,1,4-5,8-10,18H2,(H2,19,20,21,22)
Stored Murcko scaffold: N1=CN[CH]C2=C1c3ccccc3CC24CCCCC4

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.

1625308#15052

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-31
Rotatable bonds: 1; CDK 2.12 · 2026-10-31
Topological polar surface area: 79.51 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 296.368 g/mol; CDK 2.12 · 2026-10-31
XLogP: 2.891; CDK 2.12 · 2026-10-31

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: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 73.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.3%
Applicability domain: In domain
Scaffold similarity: 76.0%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 72.3%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 71.9%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 62.6%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 73.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-31

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: 34.0%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 86.6%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-31

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: 38.0%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 80.8%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-31

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 60.5%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 54.7%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.