Molecule card · MolClass #153598
CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc21.OC(=O)CCC(O)=O
CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc21.OC(=O)CCC(O)=O: 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
- 153598
- InChIKey
- YQZBAXDVDZTKEQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCC(=O)O.ClC=1C=CC=2OC=3C=CC=CC3N=C(C2C1)N4CCN(C)CC4
- Standard InChI
- InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)
- Stored Murcko scaffold
- N=1c2ccccc2Oc3ccccc3C1N4CCNCC4
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 00486#189
- LOPAC 00049#654
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 4
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 102.67 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 445.897 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 3.044
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 58.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 91.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 84.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 83.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 74.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
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
- Outside domain
- Scaffold similarity
- 31.8%
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
- 48.0%
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
- 48.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.