Molecule card · MolClass #57969
RJC 02958
RJC 02958: 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
- RJC 02958Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 57969
- InChIKey
- WHGYFGNRTSDCBM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)C5C1C4c2ccccc2C5(c3ccccc34)
- Standard InChI
- InChI=1S/C20H14O2/c21-15-9-10-16(22)20-18-12-6-2-1-5-11(12)17(19(15)20)13-7-3-4-8-14(13)18/h1-10,17-20H
- Stored Murcko scaffold
- c1ccc2c(c1)C3c4ccccc4C2C5[CH]C=C[CH]C53
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.97
- 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
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 64.3%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.2%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
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
- 41.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 53.1%
- Applicability domain
- In domain
- Scaffold similarity
- 59.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 02958