Molecule card · MolClass #20418

1947

1947: 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: 20418
InChIKey: DPODTSKCKFJAHM-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CC(NS(=O)(=O)Cc2ccccc2)P(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C28H29N4O5PS/c29-28(30)31-24-18-16-22(17-19-24)20-27(32-39(34,35)21-23-10-4-1-5-11-23)38(33,36-25-12-6-2-7-13-25)37-26-14-8-3-9-15-26/h1-19,27,32H,20-21H2,(H4,29,30,31)
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)C(NSCc3ccccc3)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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.116; 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 · 1947