Molecule card · MolClass #22932

4592

4592: 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: 22932
InChIKey: OJODISRNMRYALN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4cc1ccc(cc1n4(Cc2ccc3ccc(cc3(c2))C(=N)N))OC5CCN(CC5)C(C)=N
Standard InChI: InChI=1S/C29H31N5O3/c1-18(30)33-11-9-24(10-12-33)37-25-8-7-21-15-27(29(35)36-2)34(26(21)16-25)17-19-3-4-20-5-6-22(28(31)32)14-23(20)13-19/h3-8,13-16,24,30H,9-12,17H2,1-2H3,(H3,31,32)
Stored Murcko scaffold: O(c1ccc2ccn(c2c1)Cc3ccc4ccccc4c3)C5CCNCC5

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.

1619#20093
1663#20137
2967#21386
5048#23364

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 117.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.323; 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 · 4592