Molecule card · MolClass #21449

3030

3030: 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: 21449
InChIKey: MWSPRZRMYFBDLK-NDEPHWFRSA-N
Canonical SMILES: NC(=N)NCCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4cc5ccccc5(cc4(c3))
Standard InChI: InChI=1S/C32H36N8O4S/c33-30(34)25-7-3-4-21(16-25)17-28(31(42)40-14-12-39(13-15-40)29(41)10-11-37-32(35)36)38-45(43,44)27-9-8-24-18-22-5-1-2-6-23(22)19-26(24)20-27/h1-9,16,18-20,28,38H,10-15,17H2,(H3,33,34)(H4,35,36,37)/t28-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccc3cc4ccccc4cc3c2)Cc5ccccc5)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: 628.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.167; 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 · 3030