Molecule card · MolClass #155112
CN(C)C1CCCCC(C1)OC1c2ccccc2CCc2ccccc12.OC(=O)CC(O)(CC(O)=O)C(O)=O
CN(C)C1CCCCC(C1)OC1c2ccccc2CCc2ccccc12.OC(=O)CC(O)(CC(O)=O)C(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
- 155112
- InChIKey
- SWXGJQLNWFHOQK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC(O)(C(=O)O)CC(=O)O.O(C1C=2C=CC=CC2CCC=3C=CC=CC31)C4CCCCC(N(C)C)C4
- Standard InChI
- InChI=1S/C24H31NO.C6H8O7/c1-25(2)20-11-5-6-12-21(17-20)26-24-22-13-7-3-9-18(22)15-16-19-10-4-8-14-23(19)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-10,13-14,20-21,24H,5-6,11-12,15-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
- Stored Murcko scaffold
- O(C1c2ccccc2CCc3ccccc31)C4CCCCCC4
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.
- Deptropine citrate#1958
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 8
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 144.6 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 541.634 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 2.889
- 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
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 62.1%
- Applicability domain
- In domain
- Scaffold similarity
- 61.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.4%
- Applicability domain
- In domain
- Scaffold similarity
- 62.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 74.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 57.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 74.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 89.7%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 62.4%
- 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
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 64.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
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
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.