Molecule card · MolClass #24381
1951-2578
1951-2578: 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
- 1951-2578Compound aggregation · compound_name
- MolClass ID
- 24381
- InChIKey
- XXKWZNSXYQAICN-JJIBRWJFSA-N
- Canonical SMILES
- CC2=NN(C(=O)C2(=NNc1cccc(c1)C(=O)O))c3nc(cs3)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C20H14ClN5O3S/c1-11-17(24-23-15-4-2-3-13(9-15)19(28)29)18(27)26(25-11)20-22-16(10-30-20)12-5-7-14(21)8-6-12/h2-10,23H,1H3,(H,28,29)/b24-17+
- Stored Murcko scaffold
- N1=CC(=NNc2ccccc2)[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.983
- 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 · 1951-2578