Molecule card · MolClass #270
LOPAC 00787
LOPAC 00787: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Cytosine-1-beta-D-arabinofuranoside hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 270
- InChIKey
- UHDGCWIWMRVCDJ-UHFFFAOYSA-N
- Canonical SMILES
- NC=1C=CN(C(=O)N=1)C2OC(CO)C(O)C2(O)
- Standard InChI
- InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C2OCCC2
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 00475#195
- LOPAC 00842#314
- Zalcitabine#2037
- 39638-73-8#2722
- 611-53-0#3253
- 90301-75-0#3746
- NOCAS_M372#4321
- 52278-77-0#6380
- 52278-77-0#8166
- 39638-73-8#8515
- 69-74-9#9048
- Cytarabine#9175
- 11957485#9486
- 1006#11879
- 1000134#17311
- ZINC22058336#23920
- HMDB02224#24057
- 103724218#25173
- 855585#31657
- CCC1=CN(C2OCC(O)C2CO)C(=O)N=C1O#151929
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.193
- 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
- 58.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 62.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 90.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 282
Toxicity Benchmark
Dataset #5 · 69-74-9
BetaCell Transdifferentiation
Dataset #11 · 1001900