Molecule card · MolClass #80617
RH 01505
RH 01505: 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 01505Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80617
- InChIKey
- SUHBCVPTKSWDDI-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)N(C)c2ccc(cc2(C(=O)c1ccccc1Cl))Cl)c4ccc(cc4(C(=O)c3ccccc3Cl))Cl
- Standard InChI
- InChI=1S/C29H20Cl4N2O3/c1-34(25-13-11-17(30)15-21(25)27(36)19-7-3-5-9-23(19)32)29(38)35(2)26-14-12-18(31)16-22(26)28(37)20-8-4-6-10-24(20)33/h3-16H,1-2H3
- Stored Murcko scaffold
- [N]([CH][N]c1ccccc1[CH]c2ccccc2)c3ccccc3[CH]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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 586.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.362
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 70.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 75.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 71.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
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
- 35.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 75.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RH 01505