Molecule card · MolClass #154685
OC(=O)CSCC(=O)NC1CCN(CC1)Cc1ccccc1
OC(=O)CSCC(=O)NC1CCN(CC1)Cc1ccccc1: 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
- 154685
- InChIKey
- XGWLQPIKFDOHIQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CSCC(=O)NC1CCN(CC=2C=CC=CC2)CC1
- Standard InChI
- InChI=1S/C16H22N2O3S/c19-15(11-22-12-16(20)21)17-14-6-8-18(9-7-14)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,19)(H,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCCCC2
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.
- 93793-83-0#4750
- 24#9155
- 26#9157
- 2845758#10332
- 7977005#32350
- 24802579#32568
- 4256625#33463
- 24789634#42034
- 24809802#48269
- CC(C)(C)NC(=S)NC1CCN(CC1)Cc1ccccc1#154995
- N#CC(N1CCCCC1)c1ccccc1#155010
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 8
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 94.94 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 322.424 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 1.441
- CDK 2.12 · 2026-10-31
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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 73.5%
- Applicability domain
- In domain
- Scaffold similarity
- 80.0%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 94.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.3%
- Applicability domain
- In domain
- Scaffold similarity
- 95.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 67.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.5%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 64.5%
- Applicability domain
- In domain
- Scaffold similarity
- 78.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 58.5%
- Applicability domain
- In domain
- Scaffold similarity
- 97.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 85.5%
- Applicability domain
- In domain
- Scaffold similarity
- 80.5%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 93.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
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
- 80.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 62.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.