Molecule card · MolClass #23368

5052

5052: 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: 23368
InChIKey: UTAQYOGHYZHPKV-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)Oc2cc(ccc23)NC(=O)C(Cc4ccccc4)C(=O)O
Standard InChI: InChI=1S/C27H26N4O5/c1-31-21-12-11-19(30-25(32)20(27(34)35)13-16-5-3-2-4-6-16)15-22(21)36-23(26(31)33)14-17-7-9-18(10-8-17)24(28)29/h2-12,15,20,23H,13-14H2,1H3,(H3,28,29)(H,30,32)(H,34,35)
Stored Murcko scaffold: [N]1[CH]C(Oc2cc(ccc12)N[CH]CCc3ccccc3)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.

4404#22752

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.499; 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 · 5052