Molecule card · MolClass #9235
Sodiumamidotrizoate
Sodiumamidotrizoate: 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
- SodiumamidotrizoateBlood Brain Barrier · compound_name
- MolClass ID
- 9235
- InChIKey
- CFAHZQBEUQAWFC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC1C(C(C(=O)O)C([C-](NC(C)=O)C1I)I)I
- Standard InChI
- InChI=1S/C11H14I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h5-9H,1-2H3,(H,15,17)(H,16,18)(H,19,20)/q-1
- Stored Murcko scaffold
- [CH-]1CCCCC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 618.954 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.19
- 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.
Blood Brain Barrier
Dataset #7 · Sodiumamidotrizoate