Molecule card · MolClass #80588
RDR 01299
RDR 01299: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- RDR 01299Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80588
- InChIKey
- IKRWIBUOFJWQPB-AUEPDCJTSA-N
- Canonical SMILES
- Oc4c(C=Nc1nc(cs1)c2ccc3ccccc3(c2))cc(cc4Cl)Cl
- Standard InChI
- InChI=1S/C20H12Cl2N2OS/c21-16-8-15(19(25)17(22)9-16)10-23-20-24-18(11-26-20)14-6-5-12-3-1-2-4-13(12)7-14/h1-11,25H/b23-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2nc(cs2)-c3ccc4ccccc4c3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.319
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RDR 01299