Structure of molecule 1276

Molecule card · MolClass #1276

sulphasalazine

sulphasalazine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
sulphasalazineCaco2 Penetration · compound_name
103164821Liver Toxcicity · compound_name
MolClass ID
1276
InChIKey
NCEXYHBECQHGNR-QZQOTICOSA-N
Canonical SMILES
OC(=O)c1cc(ccc1(O))N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3
Standard InChI
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
Stored Murcko scaffold
N(=Nc1ccc(SNc2ncccc2)cc1)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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
149.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.394 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.947
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.

  • Caco2 Penetration

    Dataset #2 · sulphasalazine

  • Ames Categorization

    Dataset #6 · 599-79-1

  • Liver Toxcicity

    Dataset #17 · 103164821