Molecule card · MolClass #18629

110

110: 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: 18629
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4(c3))C(=N)N)S(=O)(=O)CC(=O)O
Standard InChI: InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)
Stored Murcko scaffold: O(c1ccc(cc1)NCc2ccc3ccccc3c2)C4CCNCC4

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.

143#18659
1428#19917

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.837; 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 · 110