Molecule card · MolClass #152554
COC(=O)c1ccc2c(=O)c3ccccc3c3onc1c32
COC(=O)c1ccc2c(=O)c3ccccc3c3onc1c32: 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
- 152554
- InChIKey
- VTZHHJWRJNBRND-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC)C1=CC=C2C(=O)C=3C=CC=CC3C=4ON=C1C42
- Standard InChI
- InChI=1S/C16H9NO4/c1-20-16(19)11-7-6-10-12-13(11)17-21-15(12)9-5-3-2-4-8(9)14(10)18/h2-7H,1H3
- Stored Murcko scaffold
- n1oc2c3ccccc3cc4cccc1c42
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
- 3
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 2
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 69.4 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 279.248 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 3.709
- CDK 2.12 · 2026-10-30
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
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 99.3%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 73.7%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.8%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 73.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 59.4%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 57.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 95.2%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.8%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 92.4%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 70.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 77.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 77.3%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 85.9%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
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
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.