Molecule card · MolClass #24380
0945-0607
0945-0607: 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
- 0945-0607Compound aggregation · compound_name
- MolClass ID
- 24380
- InChIKey
- UPTJJXBKFWPKBT-RGVLZGJSSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=NNc2nc(cs2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H17BrN4S/c1-23(2)16-9-3-13(4-10-16)11-20-22-18-21-17(12-24-18)14-5-7-15(19)8-6-14/h3-12H,1-2H3,(H,21,22)/b20-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(cs2)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.184
- 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 · 0945-0607