Molecule card · MolClass #148
LOPAC 00490
LOPAC 00490: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- AcyclovirCompound induced Neuronal Stem Cell Differentiation · compound_nameacyclovirCaco2 Penetration · compound_nameAcyclovirFlucanozole Synergizer · compound_name2022P.falciparum Sensitivity · compound_name103504725Liver Toxcicity · compound_name
- MolClass ID
- 148
- InChIKey
- MKUXAQIIEYXACX-UHFFFAOYSA-N
- Canonical SMILES
- NC=1NC(=O)c2ncn(COCCO)c2(N=1)
- Standard InChI
- InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
- Stored Murcko scaffold
- n1c[nH]c2N=CN[CH]c12
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 00932#485
- 103567639#25222
- 103197669#25387
- Cl.CC(C)C(N)C(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12#156127
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.308
- 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
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 92.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 78.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 54.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
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
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 155
Caco2 Penetration
Dataset #2 · acyclovir
Flucanozole Synergizer
Dataset #3 · Acyclovir
P.falciparum Sensitivity
Dataset #8 · 2022
Liver Toxcicity
Dataset #17 · 103504725