Molecule card · MolClass #245
LOPAC 00808
LOPAC 00808: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Z-L-Phe chloromethyl ketoneCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 245
- InChIKey
- OYHLRJGDELITAF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)C(Cc1ccccc1)NC(=O)OCc2ccccc2
- Standard InChI
- InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)
- Stored Murcko scaffold
- O([CH]NCCc1ccccc1)Cc2ccccc2
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.
- 99625#9657
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.794 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.446
- 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
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 63.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 51.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 55.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
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
- 58.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 256