Molecule card · MolClass #22949

4611

4611: 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: 22949
InChIKey: DUVLBBOBLCROSD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Oc4ccccc4(NC(=O)c2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C26H22N4O4S/c27-25(28)19-6-5-7-20(16-19)34-23-10-3-2-9-22(23)30-26(31)18-14-12-17(13-15-18)21-8-1-4-11-24(21)35(29,32)33/h1-16H,(H3,27,28)(H,30,31)(H2,29,32,33)
Stored Murcko scaffold: O(c1ccccc1)c2ccccc2N[CH]c3ccc(cc3)-c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.483; 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 · 4611