Molecule card · MolClass #54335
RH 01805
RH 01805: 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 01805Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 54335
- InChIKey
- ZNMOFDBPZNWCGV-UHFFFAOYSA-N
- Canonical SMILES
- OC(c1ccc(cc1)c2ccccc2)c3cc4cc(ccc4(o3))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H15NO4/c23-21(16-8-6-15(7-9-16)14-4-2-1-3-5-14)20-13-17-12-18(22(24)25)10-11-19(17)26-20/h1-13,21,23H
- Stored Murcko scaffold
- o1c2ccccc2cc1Cc3ccc(cc3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.671
- 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
- 78.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 73.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
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
- 35.4%
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
- 22.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RH 01805