Molecule card · MolClass #20424

1953

1953: 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: 20424
InChIKey: BCHBHKJDHVVTJT-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)OP(=O)(Oc2ccc(cc2)NC(C)=O)C(Cc3ccc(cc3)NC(=N)N)NS(C)(=O)=O
Standard InChI: InChI=1S/C26H31N6O7PS/c1-17(33)29-20-8-12-23(13-9-20)38-40(35,39-24-14-10-21(11-15-24)30-18(2)34)25(32-41(3,36)37)16-19-4-6-22(7-5-19)31-26(27)28/h4-15,25,32H,16H2,1-3H3,(H,29,33)(H,30,34)(H4,27,28,31)
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.

1949#20420
1959#20430
3102#21520
3113#21531
4583#22923

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.179; 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 · 1953