Molecule card · MolClass #18871

358

358: 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: 18871
InChIKey: GXSFDCINBOQYAD-LDJGGQOZSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(CCCN=C(N)N)C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C29H48N8O8/c1-4-16(3)23(27(43)36-21(10-8-14-33-29(31)32)25(41)34-19(5-2)28(44)45)37-26(42)20(9-6-7-13-30)35-24(40)18-15-17(38)11-12-22(18)39/h11-12,15-16,19-21,23,38-39H,4-10,13-14,30H2,1-3H3,(H,34,41)(H,35,40)(H,36,43)(H,37,42)(H,44,45)(H4,31,32,33)/t16?,19?,20-,21-,23-/m0/s1
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 284.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 636.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.995; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 358