Molecule card · MolClass #22555

4202

4202: 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: 22555
InChIKey: QYAREYZTGPFYKL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)N(C)C5CCN(Cc3ccc4ncnc(N)c4(c3))C5(=O)
Standard InChI: InChI=1S/C25H25N5O4S/c1-29(35(32,33)20-7-5-17-4-6-19(34-2)12-18(17)13-20)23-9-10-30(25(23)31)14-16-3-8-22-21(11-16)24(26)28-15-27-22/h3-8,11-13,15,23H,9-10,14H2,1-2H3,(H2,26,27,28)
Stored Murcko scaffold: n1cnc2ccc(cc2c1)CN3[CH]C(NSc4ccc5ccccc5c4)CC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.539; 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 · 4202