Molecule card · MolClass #155902
CC(CNCCc1ccc(O)c(O)c1)Cc1cccc(O)c1.Cl
CC(CNCCc1ccc(O)c(O)c1)Cc1cccc(O)c1.Cl: 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
- 155902
- InChIKey
- KIJPEPDIWFEFJU-UHFFFAOYSA-N
- Canonical SMILES
- Cl.OC1=CC=CC(=C1)CC(C)CNCCC2=CC=C(O)C(O)=C2
- Standard InChI
- InChI=1S/C18H23NO3.ClH/c1-13(9-15-3-2-4-16(20)10-15)12-19-8-7-14-5-6-17(21)18(22)11-14;/h2-6,10-11,13,19-22H,7-9,12H2,1H3;1H
- Stored Murcko scaffold
- c1ccc(cc1)CCNCCCc2ccccc2
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.
- LOPAC 00112#319
- LOPAC 01002#623
- LOPAC 00133#838
- 688441#10764
- Cl.CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1#153628
- Cl.CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1#153639
- Cl.CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O#153978
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 7
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 72.72 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 337.842 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 3.67
- CDK 2.12 · 2026-11-01
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 82.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 85.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 70.2%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 78.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 69.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 83.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 79.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 95.5%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 82.9%
- Applicability domain
- In domain
- Scaffold similarity
- 65.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 67.6%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 57.1%
- Applicability domain
- In domain
- Scaffold similarity
- 70.7%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.0%
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
- 79.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.1%
- Applicability domain
- In domain
- Scaffold similarity
- 84.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.