Molecule card · MolClass #442
LOPAC 00905
LOPAC 00905: 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
- (S)-ENBACompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 442
- InChIKey
- YKPCEENRZZBDMC-UHFFFAOYSA-N
- Canonical SMILES
- [H]C2(CC1CCC2(C1))(Nc5ncnc3c5(ncn3C4OC(CO)C(O)C4(O)))
- Standard InChI
- InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)c1NC4CC5CCC4C5
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.
- 11957545#9469
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.77
- 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
- 68.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 87.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 80.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 93.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 457