Molecule card · MolClass #20811

2363

2363: 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: 20811
InChIKey: GBZXERGKRNVRLO-SDHOMARFSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CCCN=C(N)N
Standard InChI: InChI=1S/C30H42N6O5/c1-20(2)17-23(27(38)36-25(29(40)41-3)19-22-13-8-5-9-14-22)35-28(39)24(18-21-11-6-4-7-12-21)34-26(37)15-10-16-33-30(31)32/h4-9,11-14,20,23-25H,10,15-19H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)(H4,31,32,33)/t23-,24-,25-/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
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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 178 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.693 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.794; 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 · 2363