Molecule card · MolClass #434
LOPAC 00410
LOPAC 00410: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
8 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- FenofibrateCompound induced Neuronal Stem Cell Differentiation · compound_nameFenofibrateFlucanozole Synergizer · compound_nameFENOFIBRATECompound accumulation in C. elegans · compound_name3339P.falciparum Sensitivity · compound_name3339HSP90 PPI Inhibition · compound_name103189939Liver Toxcicity · compound_name
- MolClass ID
- 434
- InChIKey
- YMTINGFKWWXKFG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2
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 00995#622
- LOPAC 00631#965
- Dioxybenzone#1960
- Oxybenzone#2002
- 2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
- 3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
- 3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
- 111753-73-2#2764
- 119-61-9#4713
- 42017-89-0#5220
- 72-55-9#5296
- 90-94-8#5715
- 2465-27-2#6268
- NOCAS_M512#7294
- 134308-13-7#8588
- 22071-15-4#8687
- 1952164#11554
- 3634810#12207
- 3635011#12208
- 1917063#12955
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.832 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.335
- 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
- 98.5%
- Applicability domain
- In domain
- Scaffold similarity
- 86.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.8%
- Applicability domain
- In domain
- Scaffold similarity
- 82.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 57.3%
- Applicability domain
- In domain
- Scaffold similarity
- 79.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 89.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.5%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 74.8%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 90.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.6%
- Applicability domain
- In domain
- Scaffold similarity
- 89.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 78.2%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
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
- 41.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 449
Flucanozole Synergizer
Dataset #3 · Fenofibrate
Compound accumulation in C. elegans
Dataset #4 · -1.64023503049811
Toxicity Benchmark
Dataset #5 · 49562-28-9
Ames Categorization
Dataset #6 · 49562-28-9
P.falciparum Sensitivity
Dataset #8 · 3339
HSP90 PPI Inhibition
Dataset #9 · 3339
Liver Toxcicity
Dataset #17 · 103189939