Molecule card · MolClass #23310

4992

4992: 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: 23310
InChIKey: WIOUFPHIJVNQKK-UHFFFAOYSA-N
Canonical SMILES: Cc5cccc4c5(cc(C(=O)NCc2nccc1ccccc12)n4(Cc3cccc(c3)C(=N)N))
Standard InChI: InChI=1S/C28H25N5O/c1-18-6-4-11-25-23(18)15-26(33(25)17-19-7-5-9-21(14-19)27(29)30)28(34)32-16-24-22-10-3-2-8-20(22)12-13-31-24/h2-15H,16-17H2,1H3,(H3,29,30)(H,32,34)
Stored Murcko scaffold: n1ccc2ccccc2c1CN[CH]c3cc4ccccc4n3Cc5ccccc5

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.

2603#21034

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.467; 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 · 4992