Molecule card · MolClass #1050
LOPAC 00543
LOPAC 00543: 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
- PAPPCompound induced Neuronal Stem Cell Differentiation · compound_name121930P.falciparum Sensitivity · compound_name
- MolClass ID
- 1050
- InChIKey
- GAAKALASJNGQKD-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C19H22F3N3/c20-19(21,22)16-2-1-3-18(14-16)25-12-10-24(11-13-25)9-8-15-4-6-17(23)7-5-15/h1-7,14H,8-13,23H2
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN(CCc3ccccc3)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.97
- 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
- 97.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 56.7%
- Applicability domain
- In domain
- Scaffold similarity
- 66.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 76.5%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 56.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 52.8%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 96.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
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
- 40.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1090
P.falciparum Sensitivity
Dataset #8 · 121930