Molecule card · MolClass #18931

418

418: 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: 18931
InChIKey: JSAIBUXBCSNYBU-XTZPLIJLSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(C(C)C)C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C28H45N5O8/c1-6-16(5)23(27(39)32-22(15(3)4)26(38)30-19(7-2)28(40)41)33-25(37)20(10-8-9-13-29)31-24(36)18-14-17(34)11-12-21(18)35/h11-12,14-16,19-20,22-23,34-35H,6-10,13,29H2,1-5H3,(H,30,38)(H,31,36)(H,32,39)(H,33,37)(H,40,41)/t16?,19?,20-,22-,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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.687 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.421; 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 · 418