Molecule card · MolClass #154750
Cc1ccc(OCC(=O)NN)c2CCCc12
Cc1ccc(OCC(=O)NN)c2CCCc12: 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
- 154750
- InChIKey
- KOLREGDEXGGGGJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN)COC1=CC=C(C2=C1CCC2)C
- Standard InChI
- InChI=1S/C12H16N2O2/c1-8-5-6-11(16-7-12(15)14-13)10-4-2-3-9(8)10/h5-6H,2-4,7,13H2,1H3,(H,14,15)
- Stored Murcko scaffold
- c1ccc2c(c1)CCC2
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.
- LOPAC 00339#82
- LOPAC 00124#648
- LOPAC 00323#1123
- NOCAS_M426#3981
- 68140-48-7#4891
- 13171-00-1#6235
- 116-66-5#7570
- 24821314#26333
- 26727760#29279
- 56463266#29485
- 17413900#33885
- Cl.CC(C)NC(C)C(O)COc1ccc(C)c2CCCc21#153634
- CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)C=CC(O)=O#153751
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 4
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 220.268 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 1.23
- 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
- 98.7%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.7%
- Applicability domain
- In domain
- Scaffold similarity
- 79.4%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 93.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 90.8%
- Applicability domain
- In domain
- Scaffold similarity
- 92.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 68.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 52.7%
- Applicability domain
- In domain
- Scaffold similarity
- 76.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 52.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.1%
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
- 61.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 80.8%
- Applicability domain
- In domain
- Scaffold similarity
- 62.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
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
- 85.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 62.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 81.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
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
- 84.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.