Molecule card · MolClass #19251

741

741: 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: 19251
InChIKey: CUHNSOWMTFMZFS-XBCLTQTASA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(Cc1ccccc1)C(=O)C3(Cc2ccccc2))C(=O)c4nccs4)C5
Standard InChI: InChI=1S/C32H37N7O4S/c33-32(34)37-14-7-12-24(19-37)16-25(29(42)30-35-13-15-44-30)36-27(40)20-39-26(17-22-8-3-1-4-9-22)31(43)38(21-28(39)41)18-23-10-5-2-6-11-23/h1-6,8-11,13,15,24-26H,7,12,14,16-21H2,(H3,33,34)(H,36,40)/t24?,25-,26+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccccc3)Cc4ccccc4)CC5CNCCC5

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 615.748 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.536; 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 · 741