Molecule card · MolClass #20429

1958

1958: 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: 20429
InChIKey: CTDHLROQTKJDLK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C29H29N4O5P/c30-28(31)32-24-18-16-22(17-19-24)20-27(33-29(34)36-21-23-10-4-1-5-11-23)39(35,37-25-12-6-2-7-13-25)38-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H,33,34)(H4,30,31,32)
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
3099#21517

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.844; 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 · 1958