Molecule card · MolClass #185
LOPAC 00753
LOPAC 00753: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (+)-Catechin HydrateCompound induced Neuronal Stem Cell Differentiation · compound_nameCatechin-(+,-) hydrateFlucanozole Synergizer · compound_name103484504Liver Toxcicity · compound_name
- MolClass ID
- 185
- InChIKey
- PFTAWBLQPZVEMU-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(O)c2CC(O)C(Oc2(c1))c3ccc(O)c(O)c3
- Standard InChI
- InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
- Stored Murcko scaffold
- O1c2ccccc2CCC1c3ccccc3
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.
- Epicatechin-(-)#1407
- EPIAFZELECHIN TRIMETHYL ETHER#2189
- .#2303
- 8-IODOCATECHIN TETRAMETHYL ETHER#2311
- COc1ccc(cc1)C1Oc2cc(OC)cc(OC)c2CC1O#151902
- O.OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1#155459
- OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1#155613
- Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2#155617
- Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2#155618
- COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2#155620
- COc1ccc(C2Oc3c(I)c(OC)cc(OC)c3CC2O)cc1OC#155643
- CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2#155986
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.461
- 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
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 77.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 78.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 63.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 53.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 78.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 192
Flucanozole Synergizer
Dataset #3 · Catechin-(+,-) hydrate
Liver Toxcicity
Dataset #17 · 103484504