Molecule card · MolClass #104
LOPAC 00165
LOPAC 00165: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
10 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Amiloride hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameAmiloride hydrochloride dihydrateFlucanozole Synergizer · compound_name16230P.falciparum Sensitivity · compound_name103246205Liver Toxcicity · compound_name855999Mitochondrial Fusion · compound_name
- MolClass ID
- 104
- InChIKey
- XSDQTOBWRPYKKA-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)NC(=O)c1nc(c(N)nc1(N))Cl
- Standard InChI
- InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
- Stored Murcko scaffold
- n1ccncc1
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 00657#19
- LOPAC 00665#66
- LOPAC 00671#73
- LOPAC 01152#936
- 2-Chloropyrazine#1899
- 108-50-9#3261
- 290-37-9#3786
- 13925-00-3#3902
- 35250-53-4#4720
- 5910-89-4#6102
- 123-32-0#6229
- 109-08-0#7190
- 14667-55-1#8078
- 1000021#15992
- 1011033#17667
- 24820331#27097
- 22413936#28557
- 24821519#28684
- 24819102#39770
- Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N#153659
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 156.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.627 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.311
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.8%
- Applicability domain
- In domain
- Scaffold similarity
- 67.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 70.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 71.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 62.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 95.7%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 108
Flucanozole Synergizer
Dataset #3 · Amiloride hydrochloride dihydrate
Toxicity Benchmark
Dataset #5 · 2016-88-8
Ames Categorization
Dataset #6 · 2016-88-8
P.falciparum Sensitivity
Dataset #8 · 16230
BetaCell Transdifferentiation
Dataset #11 · 1000042
Thrombin Molecule Binding
Dataset #14 · 3201
Liver Toxcicity
Dataset #17 · 103246205
Mitochondrial Fusion
Dataset #19 · 855999
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM32