Molecule card · MolClass #20346

1872

1872: 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: 20346
InChIKey: ROYQVQQJZIIACW-SANMLTNESA-N
Canonical SMILES: NC(=N)NCCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)CCc4cccc3ccccc34
Standard InChI: InChI=1S/C30H38N8O4S/c31-28(32)24-9-3-5-21(19-24)20-26(29(40)38-16-14-37(15-17-38)27(39)11-13-35-30(33)34)36-43(41,42)18-12-23-8-4-7-22-6-1-2-10-25(22)23/h1-10,19,26,36H,11-18,20H2,(H3,31,32)(H4,33,34,35)/t26-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSCCc2cccc3ccccc32)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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.251; 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 · 1872