Molecule card · MolClass #1017
LOPAC 01212
LOPAC 01212: 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
- SC 19220Compound induced Neuronal Stem Cell Differentiation · compound_name4336830P.falciparum Sensitivity · compound_name46500470Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1017
- InChIKey
- KNURFLJTOUGOOQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NNC(=O)N2Cc3ccccc3(Oc1ccc(cc12)Cl)
- Standard InChI
- InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)
- Stored Murcko scaffold
- [N]1c2ccccc2Oc3ccccc3C1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.727
- 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
- 80.7%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 54.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
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
- 55.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1055
P.falciparum Sensitivity
Dataset #8 · 4336830
Antifungal Pump Inhibitors
Dataset #18 · 46500470