Molecule card · MolClass #150805
COc1ccc(C(C#N)=C2C=CC(=NO)C(Cl)=C2)cc1
COc1ccc(C(C#N)=C2C=CC(=NO)C(Cl)=C2)cc1: 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
- 150805
- InChIKey
- DFEWDPRFZHMTII-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C1=CC=C(OC)C=C1)=C2C=CC(=NO)C(Cl)=C2
- Standard InChI
- InChI=1S/C15H11ClN2O2/c1-20-12-5-2-10(3-6-12)13(9-17)11-4-7-15(18-19)14(16)8-11/h2-8,19H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C=C2C=C[CH]C=C2
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.
- JA 00123#57328
- JA 00113#81008
- S 09951#81266
- Cc1ccc(C(C#N)=C2C=CC(=NO)C(Cl)=C2)cc1#151796
- Cc1ccc(cc1)C(C#N)=c1ccc(=NO)c(Cl)c1Cl#154531
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-10-28
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-28
- Rotatable bonds
- 2
- CDK 2.12 · 2026-10-28
- Topological polar surface area
- 65.61 Ų
- CDK 2.12 · 2026-10-28
- Molecular weight
- 286.714 g/mol
- CDK 2.12 · 2026-10-28
- XLogP
- 2.664
- CDK 2.12 · 2026-10-28
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
- 97.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 98.7%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 73.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 67.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 60.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 67.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 59.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
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
- 57.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 75.5%
- 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
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 80.8%
- Applicability domain
- In domain
- Scaffold similarity
- 73.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
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
- 27.5%
Recorded
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
- 56.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.