Molecule card · MolClass #155127
CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1.OS(=O)(=O)c1ccc2ccccc2c1
CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1.OS(=O)(=O)c1ccc2ccccc2c1: 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
- 155127
- InChIKey
- VZPXFHVJUUSVLH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(C=1C=CC=CC1)(CC=2C=CC=CC2)C(C)CN(C)C)CC.O=S(=O)(O)C=1C=CC=2C=CC=CC2C1
- Standard InChI
- InChI=1S/C22H29NO2.C10H8O3S/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13)
- Stored Murcko scaffold
- c1ccc(cc1)CCc2ccccc2.c1ccc2ccccc2c1
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
- 6
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 10
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 92.29 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 547.707 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 6.252
- 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
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 95.5%
- Applicability domain
- In domain
- Scaffold similarity
- 84.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.6%
- Applicability domain
- In domain
- Scaffold similarity
- 81.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 81.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 57.6%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 90.7%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 90.2%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
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
- 53.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
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
- 59.7%
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
- 63.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 88.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 83.9%
- Applicability domain
- In domain
- Scaffold similarity
- 88.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 66.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
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
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 65.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.