Molecule card · MolClass #447
LOPAC 00193
LOPAC 00193: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
7 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- GlibenclamideCompound induced Neuronal Stem Cell Differentiation · compound_nameGlibenclamideFlucanozole Synergizer · compound_nameGLYBURIDECompound accumulation in C. elegans · compound_name3488P.falciparum Sensitivity · compound_name103168790Liver Toxcicity · compound_name
- MolClass ID
- 447
- InChIKey
- ZNNLBTZKUZBEKO-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(cc3(C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2))Cl
- Standard InChI
- InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
- Stored Murcko scaffold
- S(N[CH]NC1CCCCC1)c2ccc(cc2)CCN[CH]c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.005 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.893
- 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
- 69.4%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 94.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 60.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 66.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 63.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- 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 · 462
Flucanozole Synergizer
Dataset #3 · Glibenclamide
Compound accumulation in C. elegans
Dataset #4 · -19.1798679242654
P.falciparum Sensitivity
Dataset #8 · 3488
BetaCell Transdifferentiation
Dataset #11 · 74
Liver Toxcicity
Dataset #17 · 103168790
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM60