Molecule card · MolClass #19674

1185

1185: 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: 19674
InChIKey: DJPVYRCQPBSTMM-PTXOJBNSSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccc(Cl)s2)OCCC=NN=C(N)N
Standard InChI: InChI=1S/C15H17ClN4O4S2/c1-10-7-11(23-6-2-5-19-20-15(17)18)9-12(8-10)24-26(21,22)14-4-3-13(16)25-14/h3-5,7-9H,2,6H2,1H3,(H4,17,18,20)/b19-5+
Stored Murcko scaffold: O(Sc1sccc1)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.

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.906 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.013; 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 · 1185