Molecule card · MolClass #20744

2294

2294: 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: 20744
InChIKey: BMKUKSXDVWGTDK-LDJGGQOZSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)N2CCCC2(C(=O)NC(CC)C(=O)O)
Standard InChI: InChI=1S/C28H43N5O8/c1-4-16(3)23(27(39)33-14-8-10-21(33)26(38)30-19(5-2)28(40)41)32-25(37)20(9-6-7-13-29)31-24(36)18-15-17(34)11-12-22(18)35/h11-12,15-16,19-21,23,34-35H,4-10,13-14,29H2,1-3H3,(H,30,38)(H,31,36)(H,32,37)(H,40,41)/t16?,19?,20-,21-,23-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[CH]NC[CH]N2CCCC2

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.009; 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 · 2294