Structure of molecule 7364

Molecule card · MolClass #7364

NOCAS_M567

NOCAS_M567: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
7364
InChIKey
CYLWJCABXYDINA-UHFFFAOYSA-N
Canonical SMILES
CN2C(CSCC(F)(F)F)Nc1cc(c(cc1S2(=O)(=O))S(N)(=O)=O)Cl
Standard InChI
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)
Stored Murcko scaffold
S1NCNc2ccccc12

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
7
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
151.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
439.885 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.197
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.

  • Toxicity Benchmark

    Dataset #5 · NOCAS_M567

  • Ames Categorization

    Dataset #6 · 346-18-9