Molecule card · MolClass #151624
COCCNC(=O)c1oc2nc3ccc(OC)cc3cc2c1
COCCNC(=O)c1oc2nc3ccc(OC)cc3cc2c1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 151624
- InChIKey
- PWAPORNIGWAHLI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCOC)C=1OC=2N=C3C=CC(OC)=CC3=CC2C1
- Standard InChI
- InChI=1S/C16H16N2O4/c1-20-6-5-17-15(19)14-9-11-7-10-8-12(21-2)3-4-13(10)18-16(11)22-14/h3-4,7-9H,5-6H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- n1c2occc2cc3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 73.59 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 300.31 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 2.039
- 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
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 81.4%
- Applicability domain
- In domain
- Scaffold similarity
- 70.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 55.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 64.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 82.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 53.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
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
- 42.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 61.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
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
- 44.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 60.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.