Molecule card · MolClass #152013
COc1ccccc1N1CCN(CC1)CCN(C(=O)C1CCCCC1)c1ccccn1.OC(=O)C=CC(O)=O
COc1ccccc1N1CCN(CC1)CCN(C(=O)C1CCCCC1)c1ccccn1.OC(=O)C=CC(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
- 152013
- InChIKey
- XIGAHNVCEFUYOV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C=CC(=O)O.O=C(N(C1=NC=CC=C1)CCN2CCN(C=3C=CC=CC3OC)CC2)C4CCCCC4
- Standard InChI
- InChI=1S/C25H34N4O2.C4H4O4/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21;5-3(6)1-2-4(7)8/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3;1-2H,(H,5,6)(H,7,8)
- Stored Murcko scaffold
- n1ccccc1N([CH]C2CCCCC2)CCN3CCN(c4ccccc4)CC3
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 00531#1145
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 10
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 123.51 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 538.636 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 4.09
- CDK 2.12 · 2026-10-30
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
- 59.7%
- Applicability domain
- In domain
- Scaffold similarity
- 72.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 57.2%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 73.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 72.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
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
- 44.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 59.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 52.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
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
- 53.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 70.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 95.2%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
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
- 60.0%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 54.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.