Molecule card · MolClass #24339
1652-1211
1652-1211: 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
- 1652-1211Compound aggregation · compound_name
- MolClass ID
- 24339
- InChIKey
- DZXGVEDOGQNAIT-HKOYGPOVSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2csc(n2)N4N=C(C)C(=NNc3ccc(cc3)C(=O)O)C4(=O)
- Standard InChI
- InChI=1S/C21H17N5O3S/c1-12-3-5-14(6-4-12)17-11-30-21(22-17)26-19(27)18(13(2)25-26)24-23-16-9-7-15(8-10-16)20(28)29/h3-11,23H,1-2H3,(H,28,29)/b24-18+
- 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
- 419.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.798
- 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 · 1652-1211