Molecule card · MolClass #80618
RH 01625
RH 01625: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- RH 01625Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80618
- InChIKey
- HWYQWLDHHREKGT-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C2CCN(CC2)C(=O)c4cccc3ccccc34
- Standard InChI
- InChI=1S/C23H23NO2/c1-26-20-9-4-8-19(16-20)17-12-14-24(15-13-17)23(25)22-11-5-7-18-6-2-3-10-21(18)22/h2-11,16-17H,12-15H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2CCN([CH]c3cccc4ccccc43)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.994
- 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
- 73.7%
- Applicability domain
- In domain
- Scaffold similarity
- 78.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 50.3%
- Applicability domain
- In domain
- Scaffold similarity
- 77.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 59.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 68.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
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
- In domain
- Scaffold similarity
- 55.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 61.4%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RH 01625