Molecule card · MolClass #708
LOPAC 01047
LOPAC 01047: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- MorinCompound induced Neuronal Stem Cell Differentiation · compound_name5281670P.falciparum Sensitivity · compound_name5281670HSP90 PPI Inhibition · compound_name855692Mitochondrial Fusion · compound_name
- MolClass ID
- 708
- InChIKey
- YXOLAZRVSSWPPT-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(c(O)c1)C=2Oc3cc(O)cc(O)c3(C(=O)C=2(O))
- Standard InChI
- InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1c3ccccc3
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.
- LOPAC 00653#69
- LOPAC 01016#598
- LOPAC 01061#672
- LOPAC 01176#924
- LOPAC 01174#951
- Acacetin#1354
- Chrysin#1903
- Kaempferol#1905
- 8,2'-DIMETHOXYFLAVONE#2077
- GENKWANIN#2087
- 3,8-DIMETHOXYFLAVONE#2088
- METHOXYVONE#2091
- 4'-METHOXYFLAVONE#2092
- IPRIFLAVONE#2145
- 7,8-DIHYDROXYFLAVONE#2208
- BAICALEIN#2233
- 5,2'-DIMETHOXYFLAVONE#2297
- FISETIN#2336
- 480-19-3#2732
- 23077-88-5#2854
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 127.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.356
- 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
- 92.7%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 80.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 80.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
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
- 65.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 51.9%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 89.3%
- Applicability domain
- In domain
- Scaffold similarity
- 72.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 78.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 736
P.falciparum Sensitivity
Dataset #8 · 5281670
HSP90 PPI Inhibition
Dataset #9 · 5281670
Mitochondrial Fusion
Dataset #19 · 855692