Molecule card · MolClass #993
LOPAC 00635
LOPAC 00635: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- RolipramCompound induced Neuronal Stem Cell Differentiation · compound_nameRolipramFlucanozole Synergizer · compound_name5092P.falciparum Sensitivity · compound_name
- MolClass ID
- 993
- InChIKey
- HJORMJIFDVBMOB-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(OC1CCCC1))C3CNC(=O)C3
- Standard InChI
- InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
- Stored Murcko scaffold
- O(c1cccc(c1)C2C[CH]NC2)C3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.889
- 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
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 80.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 62.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
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
- 38.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1030
Flucanozole Synergizer
Dataset #3 · Rolipram
P.falciparum Sensitivity
Dataset #8 · 5092