Molecule card · MolClass #21684

3271

3271: 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: 21684
InChIKey: KBIOKHPPJRUNKB-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC4OCCN(NS(=O)(=O)c2ccc3OCCc3(c2))C4(=O)
Standard InChI: InChI=1S/C22H25N5O6S/c23-21(24)15-3-1-14(2-4-15)13-25-20(28)12-19-22(29)27(8-10-33-19)26-34(30,31)17-5-6-18-16(11-17)7-9-32-18/h1-6,11,19,26H,7-10,12-13H2,(H3,23,24)(H,25,28)
Stored Murcko scaffold: O1c2ccc(SNN3[CH]C(OCC3)C[CH]NCc4ccccc4)cc2CC1

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.242; 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 · 3271