Molecule card · MolClass #17031
3022392
3022392: 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
- 17031
- InChIKey
- KCFAAGAGYIRJOJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(O)c(c1)C=2CC(=Nc3ccccc3(N=2))c4ccco4
- Standard InChI
- InChI=1S/C20H16N2O2/c1-13-8-9-19(23)14(11-13)17-12-18(20-7-4-10-24-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2N=C(c3ccccc3)CC1c4occc4
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.958
- 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
- 91.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 59.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
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
- 22.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 3022392