Molecule card · MolClass #23239

4917

4917: 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: 23239
InChIKey: SZACOCRLRDPNPP-VWLOTQADSA-N
Canonical SMILES: NC(=N)NCCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)Cc3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C29H36N8O4S/c30-27(31)24-7-3-4-20(16-24)18-25(28(39)37-14-12-36(13-15-37)26(38)10-11-34-29(32)33)35-42(40,41)19-21-8-9-22-5-1-2-6-23(22)17-21/h1-9,16-17,25,35H,10-15,18-19H2,(H3,30,31)(H4,32,33,34)/t25-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSCc2ccc3ccccc3c2)Cc4ccccc4)CC1

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 592.715 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.893; 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 · 4917