Molecule card · MolClass #23055

4723

4723: 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: 23055
InChIKey: MBPBHQUACISREK-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CNc2cccc(c2)OCCNc3ccncc3
Standard InChI: InChI=1S/C20H21N3O/c1-2-5-17(6-3-1)16-23-19-7-4-8-20(15-19)24-14-13-22-18-9-11-21-12-10-18/h1-12,15,23H,13-14,16H2,(H,21,22)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(c2)NCc3ccccc3

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: 3; 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: 46.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.499; 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 · 4723