Molecule card · MolClass #156065
OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc21
OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc21: 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
- 156065
- InChIKey
- URKOMYMAXPYINW-UHFFFAOYSA-N
- Canonical SMILES
- OCCOCCN1CCN(C2=NC=3C=CC=CC3SC=4C=CC=CC42)CC1
- Standard InChI
- InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
- Stored Murcko scaffold
- N=1c2ccccc2Sc3ccccc3C1N4CCNCC4
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
- 5
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 6
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 73.6 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 383.509 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 2.947
- 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
- 50.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 54.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 68.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 53.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 72.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
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
- 26.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 94.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 81.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
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
- 33.9%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 72.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.