Molecule card · MolClass #22821

4477

4477: 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: 22821
InChIKey: NTAGNPBZBDFHTN-GSDHBNRESA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CCCCN=C(N)N
Standard InChI: InChI=1S/C31H44N6O5/c1-21(2)18-24(28(39)37-26(30(41)42-3)20-23-14-8-5-9-15-23)36-29(40)25(19-22-12-6-4-7-13-22)35-27(38)16-10-11-17-34-31(32)33/h4-9,12-15,21,24-26H,10-11,16-20H2,1-3H3,(H,35,38)(H,36,40)(H,37,39)(H4,32,33,34)/t24-,25-,26-/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
593#19103
2243#20695
2344#20792
2354#20802
2363#20811
2544#20978
3194#21611
3302#21712
3836#22209
4478#22822

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 178 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.719 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.152; 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 · 4477