Molecule card · MolClass #1019
LOPAC 01224
LOPAC 01224: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SalmeterolCompound induced Neuronal Stem Cell Differentiation · compound_nameSalmeterolFlucanozole Synergizer · compound_name56801P.falciparum Sensitivity · compound_name
- MolClass ID
- 1019
- InChIKey
- GIIZNNXWQWCKIB-UHFFFAOYSA-N
- Canonical SMILES
- OCc1cc(ccc1(O))C(O)CNCCCCCCOCCCCc2ccccc2
- Standard InChI
- InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
- Stored Murcko scaffold
- O(CCCCc1ccccc1)CCCCCCNCCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.177
- 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
- 98.5%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 58.4%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 55.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 86.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 72.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 52.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 73.3%
- Applicability domain
- In domain
- Scaffold similarity
- 71.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1058
Flucanozole Synergizer
Dataset #3 · Salmeterol
P.falciparum Sensitivity
Dataset #8 · 56801
BetaCell Transdifferentiation
Dataset #11 · 3480629
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM262