Molecule card · MolClass #1110
LOPAC 00464
LOPAC 00464: 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
- SQ 22536Compound induced Neuronal Stem Cell Differentiation · compound_name5270P.falciparum Sensitivity · compound_name56463446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1110
- InChIKey
- UKHMZCMKHPHFOT-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ncnc2c3(ncn2(C1CCCO1))
- Standard InChI
- InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)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 00702#110
- LOPAC 00015#116
- LOPAC 00016#133
- LOPAC 00011#192
- LOPAC 00014#248
- LOPAC 00029#307
- LOPAC 00858#374
- LOPAC 00010#419
- LOPAC 00958#575
- LOPAC 01046#688
- LOPAC 00050#690
- LOPAC 00052#691
- LOPAC 01337#744
- N6-methyladenosine#1480
- Thioguanosine#1525
- Adenosine 5'-monophosphate monohydrate#1563
- Vidarabine#1795
- 3868-31-3#2544
- 73-03-0#3255
- 88847-89-6#3412
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.457
- 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
- 74.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.7%
- Applicability domain
- In domain
- Scaffold similarity
- 76.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 70.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 72.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 70.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 54.0%
- Applicability domain
- In domain
- Scaffold similarity
- 79.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 57.5%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 78.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1150
P.falciparum Sensitivity
Dataset #8 · 5270
Antifungal Pump Inhibitors
Dataset #18 · 56463446