Molecule card · MolClass #24743
5611-1919
5611-1919: 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
- 5611-1919Compound aggregation · compound_name
- MolClass ID
- 24743
- InChIKey
- DIRAJPDTFASEQH-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=N)C(=CC=1C(=O)N3C=CC=C(C)C3(=NC=12))S(=O)(=O)c4ccccc4
- Standard InChI
- InChI=1S/C20H18N4O3S/c1-3-23-17(21)16(28(26,27)14-9-5-4-6-10-14)12-15-19(23)22-18-13(2)8-7-11-24(18)20(15)25/h4-12,21H,3H2,1-2H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=3C=C(Sc4ccccc4)[CH]NC13
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.
- 49716140#34322
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 102.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.091
- 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 · 5611-1919