Structure of molecule 19145

Molecule card · MolClass #19145

635

635: 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
19145
InChIKey
XLQCDKFBSFWDOO-AQOUDTPCSA-N
Canonical SMILES
NCCc1ccc(cc1)CC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)Cc5ccc(CCN)cc5
Standard InChI
InChI=1S/C38H54N6O6/c39-17-15-29-7-11-31(12-8-29)27-35(45)41-19-23-43(24-20-41)37(47)49-33-3-1-4-34(6-2-5-33)50-38(48)44-25-21-42(22-26-44)36(46)28-32-13-9-30(10-14-32)16-18-40/h7-14,33-34H,1-6,15-28,39-40H2/t33-,34+
Stored Murcko scaffold
O([CH]N1CCN([CH]Cc2ccccc2)CC1)C3CCCC(O[CH]N4CCN([CH]Cc5ccccc5)CC4)CCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
151.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
690.873 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.33
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 · 635