Molecule card · MolClass #20868

2420

2420: 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: 20868
InChIKey: IEDBGWNXIHURPN-UHFFFAOYSA-N
Canonical SMILES: NCc1ccc(cc1)CNC(=O)CNC(=O)OCc2ccc(cc2)COC(=O)NCC(=O)NCc3ccc(CN)cc3
Standard InChI: InChI=1S/C30H36N6O6/c31-13-21-1-5-23(6-2-21)15-33-27(37)17-35-29(39)41-19-25-9-11-26(12-10-25)20-42-30(40)36-18-28(38)34-16-24-7-3-22(14-32)4-8-24/h1-12H,13-20,31-32H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
Stored Murcko scaffold: O([CH]NC[CH]NCc1ccccc1)Cc2ccc(cc2)CO[CH]NC[CH]NCc3ccccc3

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.

656#19166
673#19183
2428#20876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.645 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.168; 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 · 2420