Molecule card · MolClass #22331

3966

3966: 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: 22331
InChIKey: FKZWUFKVHFUMBK-FTJBHMTQSA-N
Canonical SMILES: N=C(N)c1ccc(cc1)CC(NC(=O)C(N)Cc2ccc3ccccc3(c2))P(=O)(O)c4ccccc4
Standard InChI: InChI=1S/C28H29N4O3P/c29-25(17-20-12-13-21-6-4-5-7-23(21)16-20)28(33)32-26(36(34,35)24-8-2-1-3-9-24)18-19-10-14-22(15-11-19)27(30)31/h1-16,25-26H,17-18,29H2,(H3,30,31)(H,32,33)(H,34,35)/t25-,26+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)PC(N[CH]CCc2ccc3ccccc3c2)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.

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.921; 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 · 3966