Molecule card · MolClass #20135

1661

1661: 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: 20135
InChIKey: BIWNYYVXMJLICH-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCN(CC1)Cc2ccc(cc2)C(=O)Nc4ccc(cc4(C(=O)Nc3ccc(cn3)Cl))Cl
Standard InChI: InChI=1S/C26H26Cl2N6O2/c1-17(29)34-12-10-33(11-13-34)16-18-2-4-19(5-3-18)25(35)31-23-8-6-20(27)14-22(23)26(36)32-24-9-7-21(28)15-30-24/h2-9,14-15,29H,10-13,16H2,1H3,(H,31,35)(H,30,32,36)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4CCNCC4

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.

1620#20094
1652#20126

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.505; 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 · 1661