Molecule card · MolClass #20137

1663

1663: 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: 20137
InChIKey: BBWBXXXHSPWATD-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc4ccc5cc(C(=O)O)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C28H29N5O3/c1-17(29)32-10-8-23(9-11-32)36-24-7-6-20-14-26(28(34)35)33(25(20)15-24)16-18-2-3-19-4-5-21(27(30)31)13-22(19)12-18/h2-7,12-15,23,29H,8-11,16H2,1H3,(H3,30,31)(H,34,35)
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
2967#21386
4592#22932
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.002; 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 · 1663