Molecule card · MolClass #155324
O.O.NCCCCC(NC(CCc1ccccc1)C(O)=O)C(=O)N1CCCC1C(O)=O
O.O.NCCCCC(NC(CCc1ccccc1)C(O)=O)C(=O)N1CCCC1C(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
- 155324
- InChIKey
- CZRQXSDBMCMPNJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C(NC(C(=O)N1CCCC1C(=O)O)CCCCN)CCC=2C=CC=CC2.O.O
- Standard InChI
- InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2
- Stored Murcko scaffold
- c1ccc(cc1)CCCNC[CH]N2CCCC2
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.
- enalapril#1281
- Lisinopril#1593
- 76547-98-3#5559
- 103179234#25422
- CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(O)=O.OC(=O)C=CC(O)=O#155204
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 13
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 132.96 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 441.519 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- -1.859
- 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.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 75.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.0%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 97.1%
- Applicability domain
- In domain
- Scaffold similarity
- 97.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 82.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 83.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 90.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 90.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
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
- 57.3%
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
- 67.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.4%
- Applicability domain
- In domain
- Scaffold similarity
- 78.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 79.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
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
- In domain
- Scaffold similarity
- 67.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.