Molecule card · MolClass #548
LOPAC 00774
LOPAC 00774: 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
- Cephalexin hydrateCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 548
- InChIKey
- ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
- Canonical SMILES
- [H]C23(C(NC(=O)C(N)c1ccccc1)C(=O)N3(C(=C(C)CS2)C(O)=O))
- Standard InChI
- InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
- Stored Murcko scaffold
- S1CC=CN2[CH]C(N[CH]Cc3ccccc3)C12
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 00789#1143
- Cephalexin monohydrate#1663
- Cefaclor#1687
- Cefadroxil#1769
- 194216#9628
- 40958#9682
- 103699053#25368
- 89854521#31725
- O.CC1CSC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C=1C(O)=O#155367
- O.NC(C(=O)NC1C2SCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1#155382
- CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O#155440
- CC=CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O#156126
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.026
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.8%
- Applicability domain
- In domain
- Scaffold similarity
- 79.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 52.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 82.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.3%
- Applicability domain
- In domain
- Scaffold similarity
- 75.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 567