Molecule card · MolClass #19103

593

593: 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: 19103
InChIKey: PTCWENKLPOSESI-QKDODKLFSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CCCCCN
Standard InChI: InChI=1S/C31H44N4O5/c1-22(2)19-25(29(37)35-27(31(39)40-3)21-24-15-9-5-10-16-24)34-30(38)26(20-23-13-7-4-8-14-23)33-28(36)17-11-6-12-18-32/h4-5,7-10,13-16,22,25-27H,6,11-12,17-21,32H2,1-3H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-,27-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]NCCc2ccccc2

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.

590#19100
2243#20695
2344#20792
2354#20802
2363#20811
2544#20978
3194#21611
3302#21712
3836#22209
4477#22821
4478#22822

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.706 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.788; 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 · 593