Molecule card · MolClass #156136
[IH-].C[N+]1(C)CCc2cc3OCOc3cc2C1C1OC(=O)c2c3OCOc3ccc12
[IH-].C[N+]1(C)CCc2cc3OCOc3cc2C1C1OC(=O)c2c3OCOc3ccc12: 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
- 156136
- InChIKey
- WUOIKSVEYCIOJB-UHFFFAOYSA-N
- Canonical SMILES
- [IH-].O=C1OC(C2=CC=C3OCOC3=C12)C4C5=CC=6OCOC6C=C5CC[N+]4(C)C
- Standard InChI
- InChI=1S/C21H20NO6.HI/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;-1
- Stored Murcko scaffold
- O1[CH]c2c3OCOc3ccc2C1C4c5cc6OCOc6cc5CC[NH2+]4
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 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 1
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 63.22 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 510.3 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 3.366
- CDK 2.12 · 2026-11-02
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
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 83.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
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
- 26.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 70.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 97.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 75.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
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
- 62.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 89.1%
- Applicability domain
- In domain
- Scaffold similarity
- 70.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.