Molecule card · MolClass #53
LOPAC 00694
LOPAC 00694: 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
- Adenosine 3`,5`-cyclic monophosphateCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 53
- InChIKey
- IVOMOUWHDPKRLL-UHFFFAOYSA-N
- Canonical SMILES
- Nc4ncnc1c4(ncn1C2OC3COP(=O)(O)OC3(C2(O)))
- Standard InChI
- InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OC4COPOC4C3)c1
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 00406#100
- LOPAC 00415#143
- (-)-Adenosine 3',5'-cyclic monophosphate#1913
- 362-74-3#4131
- 362-74-3#9012
- 24867477#9365
- 6076#9701
- 3103965#11956
- 247#14661
- 3001899#14896
- 46500366#25579
- 26732563#26226
- 855653#26299
- [O-]P1(=S)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12.CC[NH+](CC)CC#153771
- [Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2c(N)ncnc12#153776
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.486
- 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
- 66.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 56.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
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
- 24.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 56.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 54