Molecule card · MolClass #1207
LOPAC 00639
LOPAC 00639: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Sanguinarine chlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameSanguinarineFlucanozole Synergizer · compound_nameSANGUINARINE SULFATECompound accumulation in C. elegans · compound_name68635P.falciparum Sensitivity · compound_name
- MolClass ID
- 1207
- InChIKey
- INVGWHRKADIJHF-UHFFFAOYSA-N
- Canonical SMILES
- C[n+]5cc2c(ccc1OCOc12)c4ccc3cc6OCOc6(cc3c45)
- Standard InChI
- InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
- Stored Murcko scaffold
- O1c2ccc3c4ccc5cc6OCOc6cc5c4[nH+]cc3c2OC1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.544
- 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
- 79.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 59.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 55.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.3%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
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
- 28.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 75.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1253
Flucanozole Synergizer
Dataset #3 · Sanguinarine
Compound accumulation in C. elegans
Dataset #4 · -2.7012146096878
P.falciparum Sensitivity
Dataset #8 · 68635
BetaCell Transdifferentiation
Dataset #11 · 2549