Molecule card · MolClass #21517

3099

3099: 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: 21517
InChIKey: DZZJIIDXFNEDSI-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)OP(=O)(Oc2ccc(cc2)NC(C)=O)C(Cc3ccc(cc3)NC(=N)N)NC(=O)OCc4ccccc4
Standard InChI: InChI=1S/C33H35N6O7P/c1-22(40)36-26-12-16-29(17-13-26)45-47(43,46-30-18-14-27(15-19-30)37-23(2)41)31(20-24-8-10-28(11-9-24)38-32(34)35)39-33(42)44-21-25-6-4-3-5-7-25/h3-19,31H,20-21H2,1-2H3,(H,36,40)(H,37,41)(H,39,42)(H4,34,35,38)
Stored Murcko scaffold: O([CH]NC(P(Oc1ccccc1)Oc2ccccc2)Cc3ccccc3)Cc4ccccc4

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.

1955#20426
1958#20429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 658.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.352; 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 · 3099