Molecule card · MolClass #154853
Fc1ccc2OCC(=Cc3ccc(Cl)cc3)C(=O)c2c1
Fc1ccc2OCC(=Cc3ccc(Cl)cc3)C(=O)c2c1: 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
- 154853
- InChIKey
- MNWGVMIDPSPDIL-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C2=CC(F)=CC=C2OCC1=CC3=CC=C(Cl)C=C3
- Standard InChI
- InChI=1S/C16H10ClFO2/c17-12-3-1-10(2-4-12)7-11-9-20-15-6-5-13(18)8-14(15)16(11)19/h1-8H,9H2
- Stored Murcko scaffold
- O1c2ccccc2[CH]C(=Cc3ccccc3)C1
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.
- SAPPANONE A TRIMETHYL ETHER#2103
- 2060397#11936
- S 14382#80682
- SEW 01542#81320
- O=C1C(=Cc2ccc(C(F)(F)F)cc2)COc2ccccc21#150862
- O=C1C(=Cc2c(F)cccc2Cl)COc2ccc(F)cc21#151876
- COc1ccc2C(=O)C(COc2c1)=Cc1ccc(OC)c(O)c1#156274
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 1
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 288.701 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 4.189
- 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
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.2%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 55.9%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 57.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 66.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 89.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 50.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 75.9%
- 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
- 90.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 88.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 67.5%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
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
- 40.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.