Molecule card · MolClass #5465
476-66-4
476-66-4: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5281855HSP90 PPI Inhibition · compound_nameHMDB02899Metabolite Likeness · compound_name8139882Mitochondrial Fusion · compound_name
- MolClass ID
- 5465
- InChIKey
- AFSDNFLWKVMVRB-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc2C(=O)Oc4c(O)c(O)cc3C(=O)Oc(c1(O))c2c34
- Standard InChI
- InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
- Stored Murcko scaffold
- O1[CH]c2cccc3O[CH]c4cccc1c4-c32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 87.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 62.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
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
- 44.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 67.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 59.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 476-66-4
Ames Categorization
Dataset #6 · 476-66-4
HSP90 PPI Inhibition
Dataset #9 · 5281855
Metabolite Likeness
Dataset #15 · HMDB02899
Mitochondrial Fusion
Dataset #19 · 8139882