Molecule card · MolClass #154612

CCOC(=O)CN1C(=O)N(C=C(C#N)C1=O)C(C)C

CCOC(=O)CN1C(=O)N(C=C(C#N)C1=O)C(C)C: 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: 154612
InChIKey: KMGGZXYSRIQEQT-UHFFFAOYSA-N
Canonical SMILES: N#CC1=CN(C(=O)N(C1=O)CC(=O)OCC)C(C)C
Standard InChI: InChI=1S/C12H15N3O4/c1-4-19-10(16)7-15-11(17)9(5-13)6-14(8(2)3)12(15)18/h6,8H,4,7H2,1-3H3
Stored Murcko scaffold: n1cnccc1

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.

LOPAC 01345#370
LOPAC 01098#750
636-26-0#2519
133762-82-0#2661
7627-38-5#3617
962-58-3#3718
56-04-2#3989
333-41-5#4609
66-75-1#4993
65-86-1#5787
1193-24-4#5851
133762-86-4#6048
3764-01-0#6272
133762-84-2#6532
41840-28-2#6807
56-05-3#7081
1023644#11615
1026338#11622
1037664#11987
1917431#12998

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 5; CDK 2.12 · 2026-10-31
Topological polar surface area: 90.71 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 265.266 g/mol; CDK 2.12 · 2026-10-31
XLogP: 0.059; 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: 35.0%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 96.0%
Applicability domain: In domain
Scaffold similarity: 65.9%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: In domain
Scaffold similarity: 66.3%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 60.8%
Applicability domain: In domain
Scaffold similarity: 60.8%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 97.4%
Applicability domain: In domain
Scaffold similarity: 55.1%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 69.5%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 61.9%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 63.3%
Applicability domain: In domain
Scaffold similarity: 52.2%

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: In domain
Scaffold similarity: 53.4%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.4%
Applicability domain: In domain
Scaffold similarity: 52.2%

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: 86.7%
Applicability domain: Outside domain
Scaffold similarity: 44.5%

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: In domain
Scaffold similarity: 60.8%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 51.0%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 87.0%
Applicability domain: In domain
Scaffold similarity: 64.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 78.8%
Applicability domain: In domain
Scaffold similarity: 64.9%

Recorded 2026-10-31

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: 33.9%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 82.1%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

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: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.