Molecule card · MolClass #153449
COC(=O)c1ccc(cc1)C1Nc2ccc3ncccc3c2C2CCCC(=O)C1=2
COC(=O)c1ccc(cc1)C1Nc2ccc3ncccc3c2C2CCCC(=O)C1=2: 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
- 153449
- InChIKey
- HPYIJWXDULEUBS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC)C1=CC=C(C=C1)C2NC3=CC=C4N=CC=CC4=C3C5=C2C(=O)CCC5
- Standard InChI
- InChI=1S/C24H20N2O3/c1-29-24(28)15-9-7-14(8-10-15)23-22-17(4-2-6-20(22)27)21-16-5-3-13-25-18(16)11-12-19(21)26-23/h3,5,7-13,23,26H,2,4,6H2,1H3
- Stored Murcko scaffold
- n1cccc2c1ccc3NC(c4ccccc4)C=5[CH]CCCC5c32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 3
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 384.428 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 3.274
- 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
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 87.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 76.8%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 65.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 94.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 66.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
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
- 39.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 72.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
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
- 30.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.