Molecule card · MolClass #1132
LOPAC 00159
LOPAC 00159: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- UK 14,304Compound induced Neuronal Stem Cell Differentiation · compound_name2435P.falciparum Sensitivity · compound_name2435HSP90 PPI Inhibition · compound_name855898Mitochondrial Fusion · compound_name
- MolClass ID
- 1132
- InChIKey
- XYLJNLCSTIOKRM-UHFFFAOYSA-N
- Canonical SMILES
- C1CNC(=N1)Nc3ccc2nccnc2c3Br
- Standard InChI
- InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
- Stored Murcko scaffold
- n1ccnc2cc(ccc12)NC3=NCCN3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.135 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.176
- 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
- 88.7%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 70.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 82.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1174
P.falciparum Sensitivity
Dataset #8 · 2435
HSP90 PPI Inhibition
Dataset #9 · 2435
Mitochondrial Fusion
Dataset #19 · 855898