Molecule card · MolClass #18773

257

257: 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: 18773
InChIKey: KRSIBXQGZMDDMM-UHFFFAOYSA-N
Canonical SMILES: CC4=CC2=C(NCN(C1CCC1)S2(=O)(=O))C(=O)N4(CC(=O)NCc3ccc(N)nc3(C))
Standard InChI: InChI=1S/C20H26N6O4S/c1-12-8-16-19(23-11-26(31(16,29)30)15-4-3-5-15)20(28)25(12)10-18(27)22-9-14-6-7-17(21)24-13(14)2/h6-8,15,23H,3-5,9-11H2,1-2H3,(H2,21,24)(H,22,27)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC=3SN(CNC3[CH]2)C4CCC4

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: 10; 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: 146.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.392; 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 · 257