Molecule card · MolClass #17882
2069312
2069312: 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
- 17882
- InChIKey
- DPUYFRUJYACFFQ-UHFFFAOYSA-N
- Canonical SMILES
- COc5cc(C)c1c(cc2c4c1c5(C(=O)c3c(cc(OC)c(C(=O)C2(C)(C))c34)OC))OC
- Standard InChI
- InChI=1S/C26H24O6/c1-11-8-13(29-4)19-22-17(11)14(30-5)9-12-18(22)23-20(24(19)27)15(31-6)10-16(32-7)21(23)25(28)26(12,2)3/h8-10H,1-7H3
- Stored Murcko scaffold
- c1cc2ccc3c4c2c(c1)cc5cccc([CH]C3)c54
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
- 2
- 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
- 71.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.861
- 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
active
- Model confidence
- 56.8%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.5%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 58.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.8%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 86.1%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 85.2%
- 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
nonmutagen
- Model confidence
- 89.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.6%
- 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
- 97.3%
- 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
- 97.6%
- 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
Proliferation
- Model confidence
- 55.9%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 2069312