Molecule card · MolClass #44
LOPAC 00023
LOPAC 00023: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4-Amino-1,8-naphthalimideCompound induced Neuronal Stem Cell Differentiation · compound_name1720P.falciparum Sensitivity · compound_name
- MolClass ID
- 44
- InChIKey
- SSMIFVHARFVINF-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc3C(=O)NC(=O)c2cccc1c23
- Standard InChI
- InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
- Stored Murcko scaffold
- c1cc2cccc3[CH]N[CH]c(c1)c23
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.441
- 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
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 64.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.8%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 68.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 91.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 70.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 78.3%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 68.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.0%
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
- 39.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 63.5%
- Applicability domain
- In domain
- Scaffold similarity
- 62.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 45
P.falciparum Sensitivity
Dataset #8 · 1720