Molecule card · MolClass #20428

1957

1957: 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: 20428
InChIKey: WYCVSPRVSFUVMA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C(NC(=O)OCc2ccccc2)P(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C28H26N3O5P/c29-26(30)22-16-18-23(19-17-22)27(31-28(32)34-20-21-10-4-1-5-11-21)37(33,35-24-12-6-2-7-13-24)36-25-14-8-3-9-15-25/h1-19,27H,20H2,(H3,29,30)(H,31,32)
Stored Murcko scaffold: O([CH]NC(c1ccccc1)P(Oc2ccccc2)Oc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.001; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1957