Molecule card · MolClass #154690

CN1C(=O)N(C)C2NCN(CCCCCCO)CC=2C1=O

CN1C(=O)N(C)C2NCN(CCCCCCO)CC=2C1=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: 154690
InChIKey: UCOGPLNDQOCJBZ-UHFFFAOYSA-N
Canonical SMILES: O=C1C2=C(NCN(C2)CCCCCCO)N(C(=O)N1C)C
Standard InChI: InChI=1S/C14H24N4O3/c1-16-12-11(13(20)17(2)14(16)21)9-18(10-15-12)7-5-3-4-6-8-19/h15,19H,3-10H2,1-2H3
Stored Murcko scaffold: n1cnc2NCNCc2c1

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.

CN1CNC2N(C)C(=O)N(C)C(=O)C=2C1#154842

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 6; CDK 2.12 · 2026-10-31
Topological polar surface area: 76.12 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 296.366 g/mol; CDK 2.12 · 2026-10-31
XLogP: -0.097; 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: 29.4%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 96.4%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 96.0%
Applicability domain: In domain
Scaffold similarity: 60.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.0%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 54.3%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 28.3%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 72.3%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 77.3%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 22.7%

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: 90.7%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

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: 38.3%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 26.1%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 94.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-10-31

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: 30.0%

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: 94.6%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

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: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 24.7%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.