Molecule card · MolClass #529
LOPAC 00962
LOPAC 00962: 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
- BU99006Compound induced Neuronal Stem Cell Differentiation · compound_name6603748P.falciparum Sensitivity · compound_name
- MolClass ID
- 529
- InChIKey
- BMGBHVTUOPUVRW-UHFFFAOYSA-N
- Canonical SMILES
- N#CSc1ccc2oc(cc2(c1))C=3NCCN=3
- Standard InChI
- InChI=1S/C12H9N3OS/c13-7-17-9-1-2-10-8(5-9)6-11(16-10)12-14-3-4-15-12/h1-2,5-6H,3-4H2,(H,14,15)
- Stored Murcko scaffold
- N1=C(NCC1)c2oc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.721
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 68.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
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
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 67.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 86.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
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
- 29.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 50.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 548
P.falciparum Sensitivity
Dataset #8 · 6603748