Molecule card · MolClass #20229

1755

1755: 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: 20229
InChIKey: DQNLQLNKDWCSDB-UHFFFAOYSA-N
Canonical SMILES: CN5CCCC5(CCN(Cc1ccc2ccc(cc2(c1))C(=N)N)C(=O)c4cccc3ccccc34)
Standard InChI: InChI=1S/C30H32N4O/c1-33-16-5-8-26(33)15-17-34(30(35)28-10-4-7-23-6-2-3-9-27(23)28)20-21-11-12-22-13-14-24(29(31)32)19-25(22)18-21/h2-4,6-7,9-14,18-19,26H,5,8,15-17,20H2,1H3,(H3,31,32)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)CN([CH]c3cccc4ccccc43)CCC5NCCC5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.175; 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 · 1755