Molecule card · MolClass #22894

4554

4554: 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: 22894
InChIKey: ZFXIPUDGJMMPJY-UHFFFAOYSA-N
Canonical SMILES: OC1CCN(CC1)Cc2ccc(cc2)C(=O)Nc4ccc(cc4(C(=O)Nc3ccc(cn3)Cl))Cl
Standard InChI: InChI=1S/C25H24Cl2N4O3/c26-18-5-7-22(21(13-18)25(34)30-23-8-6-19(27)14-28-23)29-24(33)17-3-1-16(2-4-17)15-31-11-9-20(32)10-12-31/h1-8,13-14,20,32H,9-12,15H2,(H,29,33)(H,28,30,34)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4CCCCC4

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.

1608#20082
2965#21384
2970#21389
4697#23030
4701#23034

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 94.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.698; 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 · 4554