Molecule card · MolClass #158
LOPAC 00751
LOPAC 00751: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- L-CycloserineCompound induced Neuronal Stem Cell Differentiation · compound_nameD-CycloserineCompound induced Neuronal Stem Cell Differentiation · compound_nameDL-CycloserineCompound induced Neuronal Stem Cell Differentiation · compound_name401P.falciparum Sensitivity · compound_name
- MolClass ID
- 158
- InChIKey
- DYDCUQKUCUHJBH-UHFFFAOYSA-N
- Canonical SMILES
- [H]C1(N)(CONC1(=O))
- Standard InChI
- InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)
- Stored Murcko scaffold
- O1N[CH]CC1
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.
- D-cycloserine#1917
- (S)-(-)-Cycloserine#1919
- 22413213#27409
- 22413001#36832
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 102.092 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.915
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 67.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 73.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 94.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 92.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 62.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.4%
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
- 16.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 165
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 218
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 233
P.falciparum Sensitivity
Dataset #8 · 401