Molecule card · MolClass #155079
COc1ccc2CC3N(C)CCc4cc(OC)c(OC)c(Oc5cc6C(Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
COc1ccc2CC3N(C)CCc4cc(OC)c(OC)c(Oc5cc6C(Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34: 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
- 155079
- InChIKey
- WVTKBKWTSCPRNU-UHFFFAOYSA-N
- Canonical SMILES
- O1C2=CC=C(C=C2)CC3C4=CC(OC=5C(OC)=C(OC)C=C6C5C(N(C)CC6)CC7=CC=C(OC)C1=C7)=C(OC)C=C4CCN3C
- Standard InChI
- InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3
- Stored Murcko scaffold
- O1c2ccc(cc2)CC3NCCc4ccc(Oc5cccc6c5C(NCC6)Cc7cccc1c7)cc43
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 4
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 61.86 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 622.751 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 5.49
- 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
active
- Model confidence
- 74.2%
- Applicability domain
- In domain
- Scaffold similarity
- 67.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 67.6%
- Applicability domain
- In domain
- Scaffold similarity
- 71.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 54.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 62.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 62.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 72.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 94.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
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
- 29.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 56.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 87.5%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 73.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 82.9%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.