Molecule card · MolClass #20426

1955

1955: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20426
InChIKey: PEPDBOTWGZBWKM-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C29H28N3O5P/c30-28(31)24-18-16-22(17-19-24)20-27(32-29(33)35-21-23-10-4-1-5-11-23)38(34,36-25-12-6-2-7-13-25)37-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H3,30,31)(H,32,33)
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.

1958#20429
3099#21517

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.093; 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 · 1955