Molecule card · MolClass #21027

2595

2595: 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: 21027
InChIKey: UOXKNDNZAKELCW-ASPAYWPZSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)CNC(=O)C(CCNC(=O)c2cnnc1ccccc12)NS(=O)(=O)Cc3ccccc3)C4(O)
Standard InChI: InChI=1S/C28H35N9O6S/c29-28(30)37-14-6-11-23(27(37)41)34-24(38)16-32-26(40)22(36-44(42,43)17-18-7-2-1-3-8-18)12-13-31-25(39)20-15-33-35-21-10-5-4-9-19(20)21/h1-5,7-10,15,22-23,27,36,41H,6,11-14,16-17H2,(H3,29,30)(H,31,39)(H,32,40)(H,34,38)/t22-,23+,27?/m1/s1
Stored Murcko scaffold: n1nc2ccccc2c(c1)[CH]NCCC([CH]NC[CH]NC3CNCCC3)NSCc4ccccc4

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 240.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 625.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.314; 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 · 2595