Molecule card · MolClass #20420

1949

1949: 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: 20420
InChIKey: XNOVFNOSXDKSSL-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC(Cc1ccc(cc1)NC(=N)N)P(=O)(Oc2ccccc2)Oc3ccccc3
Standard InChI: InChI=1S/C23H25N4O4P/c1-17(28)26-22(16-18-12-14-19(15-13-18)27-23(24)25)32(29,30-20-8-4-2-5-9-20)31-21-10-6-3-7-11-21/h2-15,22H,16H2,1H3,(H,26,28)(H4,24,25,27)
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)CCc3ccccc3

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.

1953#20424
1959#20430
3102#21520
3113#21531
4583#22923

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.963; 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 · 1949