Molecule card · MolClass #16957
1231195
1231195: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 16957
- InChIKey
- ZMZKEIHXGNFVQZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)COc4cccc1c4(ccc2C3CCCCC3(C(=O)Oc12))
- Standard InChI
- InChI=1S/C20H18O5/c1-23-18(21)11-24-17-8-4-7-14-13(17)9-10-15-12-5-2-3-6-16(12)20(22)25-19(14)15/h4,7-10H,2-3,5-6,11H2,1H3
- Stored Murcko scaffold
- O1[CH]C2=C(c3ccc4ccccc4c13)CCCC2
Registry normalization: MIGRATED_RAW. 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.391
- CDK 2.12 · 2026-08-19
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
- 87.4%
- Applicability domain
- In domain
- Scaffold similarity
- 81.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 75.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.8%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 94.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 85.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.5%
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
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 61.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1231195