Molecule card · MolClass #23377

5061

5061: 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: 23377
InChIKey: WXRVSUTWMXDAIX-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)Oc2cc(ccc23)N(Cc4ccccc4)C(=O)C(=O)O
Standard InChI: InChI=1S/C26H24N4O5/c1-29-20-12-11-19(30(25(32)26(33)34)15-17-5-3-2-4-6-17)14-21(20)35-22(24(29)31)13-16-7-9-18(10-8-16)23(27)28/h2-12,14,22H,13,15H2,1H3,(H3,27,28)(H,33,34)
Stored Murcko scaffold: [N]1[CH]C(Oc2cc([N]Cc3ccccc3)ccc12)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.

3458#21857
3459#21858
3462#21861
3523#21922
4101#22460

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.708; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 5061