Molecule card · MolClass #24411
4478-4729
4478-4729: 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
- 4478-4729Compound aggregation · compound_name
- MolClass ID
- 24411
- InChIKey
- PPRRPBWYTHDAKP-XDHOZWIPSA-N
- Canonical SMILES
- CC2=NN(C(=O)C2(=Cc1ccc(cc1)N(C)C))c3nc(cs3)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C22H19ClN4OS/c1-14-19(12-15-4-10-18(11-5-15)26(2)3)21(28)27(25-14)22-24-20(13-29-22)16-6-8-17(23)9-7-16/h4-13H,1-3H3/b19-12+
- Stored Murcko scaffold
- N1=CC(=Cc2ccccc2)[CH]N1c3nc(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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.932 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.47
- 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 · 4478-4729