Molecule card · MolClass #1038
LOPAC 01222
LOPAC 01222: 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
- SB 205384Compound induced Neuronal Stem Cell Differentiation · compound_name197690P.falciparum Sensitivity · compound_name
- MolClass ID
- 1038
- InChIKey
- JDTZAGLGBRRCJT-UHFFFAOYSA-N
- Canonical SMILES
- CC#CCOC(=O)c1c(C)nc3c(c1(N))c2CCC(O)Cc2s3
- Standard InChI
- InChI=1S/C17H18N2O3S/c1-3-4-7-22-17(21)13-9(2)19-16-14(15(13)18)11-6-5-10(20)8-12(11)23-16/h10,20H,5-8H2,1-2H3,(H2,18,19)
- Stored Murcko scaffold
- n1cccc2c1sc3c2CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.728
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.2%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 55.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 72.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1077
P.falciparum Sensitivity
Dataset #8 · 197690