Molecule card · MolClass #155145
CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.OS(O)(=O)=O
CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.OS(O)(=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
- 155145
- InChIKey
- FEDSNBHHWZEYTP-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(O)O.OC(COC=1C=CC=CC1C2CCCC2)CNC(C)(C)C.OC(COC=1C=CC=CC1C2CCCC2)CNC(C)(C)C
- Standard InChI
- InChI=1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)
- Stored Murcko scaffold
- c1ccc(cc1)C2CCCC2.c1ccc(cc1)C2CCCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 14
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 165.96 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 680.938 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 6.578
- 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
- 90.4%
- Applicability domain
- In domain
- Scaffold similarity
- 83.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 85.9%
- Applicability domain
- In domain
- Scaffold similarity
- 80.0%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 89.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 50.5%
- Applicability domain
- In domain
- Scaffold similarity
- 88.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 52.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- Applicability domain
- In domain
- Scaffold similarity
- 72.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 77.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 97.5%
- Applicability domain
- In domain
- Scaffold similarity
- 74.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 72.7%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 74.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 70.8%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 85.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.6%
- Applicability domain
- In domain
- Scaffold similarity
- 88.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 94.4%
- Applicability domain
- In domain
- Scaffold similarity
- 63.1%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 67.3%
- Applicability domain
- In domain
- Scaffold similarity
- 86.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 85.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.