Molecule card · MolClass #627
LOPAC 00605
LOPAC 00605: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
8 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- IndomethacinCompound induced Neuronal Stem Cell Differentiation · compound_nameindomethacinCaco2 Penetration · compound_nameIndomethacinFlucanozole Synergizer · compound_nameINDOMETHACINCompound accumulation in C. elegans · compound_nameIndometacinBlood Brain Barrier · compound_name3715P.falciparum Sensitivity · compound_name103163840Liver Toxcicity · compound_name
- MolClass ID
- 627
- InChIKey
- CGIGDMFJXJATDK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)c(CC(=O)O)c(C)n3(C(=O)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]n2ccc3ccccc32
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.
- LOPAC 00705#115
- Acemetacin#1619
- 49648398#31663
- 24782259#32010
- 24797007#49503
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.788 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.418
- 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
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 96.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.3%
- Applicability domain
- In domain
- Scaffold similarity
- 89.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 76.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.5%
- Applicability domain
- In domain
- Scaffold similarity
- 62.2%
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
- 58.5%
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
- In domain
- Scaffold similarity
- 50.5%
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
- 71.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 653
Caco2 Penetration
Dataset #2 · indomethacin
Flucanozole Synergizer
Dataset #3 · Indomethacin
Compound accumulation in C. elegans
Dataset #4 · -2.465473042165
Toxicity Benchmark
Dataset #5 · 53-86-1
Blood Brain Barrier
Dataset #7 · Indometacin
P.falciparum Sensitivity
Dataset #8 · 3715
Liver Toxcicity
Dataset #17 · 103163840