Molecule card · MolClass #21757

3351

3351: 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: 21757
InChIKey: LEDXJZOPJKYUEL-UXWDXCIHSA-N
Canonical SMILES: NCCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)C(=O)N23)C(=O)C(=O)NC4CCCCC4
Standard InChI: InChI=1S/C28H42N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-23H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,28+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N3N(CCC3[CH]NC[CH][CH]NC4CCCCC4)CC2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.994; 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 · 3351