Structure of molecule 18791

Molecule card · MolClass #18791

240

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

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
18791
InChIKey
FTNAWDJDEPYSED-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2S(C)(=O)=O)OCC(F)(F)CON=C(N)N
Standard InChI
InChI=1S/C18H21F2N3O7S2/c1-12-7-13(28-10-18(19,20)11-29-23-17(21)22)9-14(8-12)30-32(26,27)16-6-4-3-5-15(16)31(2,24)25/h3-9H,10-11H2,1-2H3,(H4,21,22,23)
Stored Murcko scaffold
O(Sc1ccccc1)c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
177.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
493.505 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.48
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 240