Molecule card · MolClass #24350
0800-0109
0800-0109: 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
- 0800-0109Compound aggregation · compound_name
- MolClass ID
- 24350
- InChIKey
- QHCHJOSAXIWUST-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2ccc3ccccc3(c2))c4ccccc4
- Standard InChI
- InChI=1S/C20H14N2OS/c23-19(15-7-2-1-3-8-15)22-20-21-18(13-24-20)17-11-10-14-6-4-5-9-16(14)12-17/h1-13H,(H,21,22,23)
- Stored Murcko scaffold
- n1c(scc1-c2ccc3ccccc3c2)N[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.
- 0800-0128#24367
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.095
- 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 · 0800-0109