Molecule card · MolClass #1075
LOPAC 01249
LOPAC 01249: 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
- N-p-Tosyl-L-phenylalanine chloromethyl ketoneCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 1075
- InChIKey
- MQUQNUAYKLCRME-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl
- Standard InChI
- InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3
- Stored Murcko scaffold
- S(NCCc1ccccc1)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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.849 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.163
- 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
- 90.4%
- Applicability domain
- In domain
- Scaffold similarity
- 67.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 77.8%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 51.5%
- Applicability domain
- In domain
- Scaffold similarity
- 61.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 94.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 60.0%
- 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
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 51.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1115