Molecule card · MolClass #151021
COC(=O)Nc1n2C=C(C)C=Cc2nc1c1ccccc1
COC(=O)Nc1n2C=C(C)C=Cc2nc1c1ccccc1: 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
- 151021
- InChIKey
- IPVVISINZFBWEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC)NC1=C(N=C2C=CC(=CN21)C)C=3C=CC=CC3
- Standard InChI
- InChI=1S/C16H15N3O2/c1-11-8-9-13-17-14(12-6-4-3-5-7-12)15(19(13)10-11)18-16(20)21-2/h3-10H,1-2H3,(H,18,20)
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this scaffold →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
- 4
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 3.98
- 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
- 95.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 86.8%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 53.9%
- Applicability domain
- In domain
- Scaffold similarity
- 85.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 91.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 73.2%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
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
- 38.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 73.6%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
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
- 65.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 84.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 55.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 59.3%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 64.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
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
- 30.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.