Molecule card · MolClass #153332
CCC1CC(O)(N(N=1)C(=O)c1ccc(Cl)cc1)c1cccc(OC)c1
CCC1CC(O)(N(N=1)C(=O)c1ccc(Cl)cc1)c1cccc(OC)c1: 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
- 153332
- InChIKey
- AJUVAYBDSXFPNQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1=CC=C(Cl)C=C1)N2N=C(CC)CC2(O)C=3C=CC=C(OC)C3
- Standard InChI
- InChI=1S/C19H19ClN2O3/c1-3-16-12-19(24,14-5-4-6-17(11-14)25-2)22(21-16)18(23)13-7-9-15(20)10-8-13/h4-11,24H,3,12H2,1-2H3
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)N1[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 358.819 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 4.122
- 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
- 98.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 93.1%
- Applicability domain
- In domain
- Scaffold similarity
- 80.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.7%
- Applicability domain
- In domain
- Scaffold similarity
- 79.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 52.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 60.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 73.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.7%
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
- Outside domain
- Scaffold similarity
- 44.0%
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
- 41.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
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
- 40.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 87.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
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
- 36.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 77.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.