Molecule card · MolClass #21715

3305

3305: 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: 21715
InChIKey: ABJUGLXDGYDGLY-AGYKMIKPSA-N
Canonical SMILES: CN(CC(=O)NC1CCCC(C(=N)N)C1(O))C(=O)C(CCCN=C(N)N)NS(=O)(=O)Cc2ccccc2
Standard InChI: InChI=1S/C23H38N8O5S/c1-31(13-19(32)29-17-10-5-9-16(20(17)33)21(24)25)22(34)18(11-6-12-28-23(26)27)30-37(35,36)14-15-7-3-2-4-8-15/h2-4,7-8,16-18,20,30,33H,5-6,9-14H2,1H3,(H3,24,25)(H,29,32)(H4,26,27,28)/t16?,17-,18+,20?/m0/s1
Stored Murcko scaffold: [N]([CH]CNSCc1ccccc1)C[CH]NC2CCCCC2

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 238.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.394; 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 · 3305