Molecule card · MolClass #1162
LOPAC 01288
LOPAC 01288: 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
- VUF 5574Compound induced Neuronal Stem Cell Differentiation · compound_nameVUF 5574Compound accumulation in C. elegans · compound_name4046493P.falciparum Sensitivity · compound_name
- MolClass ID
- 1162
- InChIKey
- YRAFEJSZTVWUMD-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(NC(=O)Nc2nc(nc1ccccc12)c3cccnc3)
- Standard InChI
- InChI=1S/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3ccccc3c(n2)N[CH]Nc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.964
- 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
active
- Model confidence
- 59.7%
- Applicability domain
- In domain
- Scaffold similarity
- 57.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 63.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 75.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 68.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 87.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
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
- 26.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 56.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1205
Compound accumulation in C. elegans
Dataset #4 · 17.7419517047563
P.falciparum Sensitivity
Dataset #8 · 4046493