Molecule card · MolClass #7225
52315-07-8
52315-07-8: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7225
- InChIKey
- KAATUXNTWXVJKI-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C(C=C(Cl)Cl)C3(C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2))
- Standard InChI
- InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
- Stored Murcko scaffold
- O([CH]C1CC1)Cc2cccc(Oc3ccccc3)c2
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.
- 26002-80-2#2424
- 39515-41-8#4613
- 52315-07-8#7857
- 52645-53-1#8607
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.488
- 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
- 61.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.5%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 70.6%
- Applicability domain
- In domain
- Scaffold similarity
- 68.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
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
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 52315-07-8