Molecule card · MolClass #127
LOPAC 00742
LOPAC 00742: 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
- CiprofibrateCompound induced Neuronal Stem Cell Differentiation · compound_nameCiprofibrateFlucanozole Synergizer · compound_name2763P.falciparum Sensitivity · compound_name
- MolClass ID
- 127
- InChIKey
- KPSRODZRAIWAKH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(O)=O
- Standard InChI
- InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)C2CC2
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 00623#938
- Tranylcypromine hydrochloride#1529
- 1933674#17329
- 103689672#25163
- 103343692#25291
- 856088#33267
- 26719769#48307
- Cl.NC1CC1c1ccccc1#153868
- NC1CC1c1ccccc1.O=S(=O)(O)O#155804
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.184
- 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
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 89.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.8%
- Applicability domain
- In domain
- Scaffold similarity
- 83.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.2%
- Applicability domain
- In domain
- Scaffold similarity
- 82.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 55.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.9%
- Applicability domain
- In domain
- Scaffold similarity
- 74.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.5%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 57.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 88.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 72.0%
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
- In domain
- Scaffold similarity
- 50.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 80.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 134
Flucanozole Synergizer
Dataset #3 · Ciprofibrate
Toxicity Benchmark
Dataset #5 · NOCAS_M360
Ames Categorization
Dataset #6 · 52214-84-3
P.falciparum Sensitivity
Dataset #8 · 2763