Molecule card · MolClass #22446

4087

4087: 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: 22446
InChIKey: CXEBNJSSOXDRHO-UHFFFAOYSA-N
Canonical SMILES: C=CCOC(=O)N1CCC(CC1)Oc2ccc(cc2)C(Oc3ccc4CCN(Cc4(c3))C(=N)N)C(=O)OCC
Standard InChI: InChI=1S/C29H36N4O6/c1-3-17-37-29(35)32-15-12-24(13-16-32)38-23-8-6-21(7-9-23)26(27(34)36-4-2)39-25-10-5-20-11-14-33(28(30)31)19-22(20)18-25/h3,5-10,18,24,26H,1,4,11-17,19H2,2H3,(H3,30,31)
Stored Murcko scaffold: [N]1CCC(Oc2ccc(cc2)COc3ccc4c(c3)CNCC4)CC1

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.

2913#21332
3898#22265

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.558; 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 · 4087