Molecule card · MolClass #24463
8005-8620
8005-8620: 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
- 8005-8620Compound aggregation · compound_name
- MolClass ID
- 24463
- InChIKey
- SIJKIKVQBXSCFY-CIAFOILYSA-N
- Canonical SMILES
- Oc4ccc1ccccc1c4(C=NNc2nc(cs2)c3ccccc3)
- Standard InChI
- InChI=1S/C20H15N3OS/c24-19-11-10-14-6-4-5-9-16(14)17(19)12-21-23-20-22-18(13-25-20)15-7-2-1-3-8-15/h1-13,24H,(H,22,23)/b21-12+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)Nc3nc(cs3)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.037
- 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.
Compound aggregation
Dataset #16 · 8005-8620