Molecule card · MolClass #20425

1954

1954: 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: 20425
InChIKey: IVGMDANEFALECQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc2ccccc2)Oc3ccccc3
Standard InChI: InChI=1S/C25H29N4O5P/c26-24(27)28-18-10-17-23(29-25(30)32-19-20-11-4-1-5-12-20)35(31,33-21-13-6-2-7-14-21)34-22-15-8-3-9-16-22/h1-9,11-16,23H,10,17-19H2,(H,29,30)(H4,26,27,28)
Stored Murcko scaffold: O([CH]NCP(Oc1ccccc1)Oc2ccccc2)Cc3ccccc3

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.938; 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 · 1954