Molecule card · MolClass #22439

4080

4080: 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: 22439
InChIKey: VSKFZMDOAIUAML-QHCPKHFHSA-N
Canonical SMILES: NC(=N)NCCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c4cccc3ccccc34
Standard InChI: InChI=1S/C28H34N8O4S/c29-26(30)21-8-3-5-19(17-21)18-23(34-41(39,40)24-10-4-7-20-6-1-2-9-22(20)24)27(38)36-15-13-35(14-16-36)25(37)11-12-33-28(31)32/h1-10,17,23,34H,11-16,18H2,(H3,29,30)(H4,31,32,33)/t23-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2cccc3ccccc23)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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.901; 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 · 4080