Molecule card · MolClass #20339

1865

1865: 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: 20339
InChIKey: ISJHUGBFRNYINE-LJAQVGFWSA-N
Canonical SMILES: N=C(N)c1cccc(c1)CC(NS(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)N4CCN(CC4)C(=O)C5CCN(CC5)C(N)=N
Standard InChI: InChI=1S/C33H40N8O4S/c34-30(35)27-8-4-5-23(21-27)22-29(38-46(44,45)28-11-9-25(10-12-28)24-6-2-1-3-7-24)32(43)40-19-17-39(18-20-40)31(42)26-13-15-41(16-14-26)33(36)37/h1-12,21,26,29,38H,13-20,22H2,(H3,34,35)(H3,36,37)/t29-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCN([CH]C2CCNCC2)CC1)Cc3ccccc3)c4ccc(cc4)-c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 644.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.634; 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 · 1865