Molecule card · MolClass #20094

1620

1620: 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: 20094
InChIKey: WBZWKNANAPPRNN-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2ccc(cc2(C(=O)Nc1ccc(cn1)Cl))Cl)c3ccc(cc3)CN4CCNCC4
Standard InChI: InChI=1S/C24H23Cl2N5O2/c25-18-5-7-21(20(13-18)24(33)30-22-8-6-19(26)14-28-22)29-23(32)17-3-1-16(2-4-17)15-31-11-9-27-10-12-31/h1-8,13-14,27H,9-12,15H2,(H,29,32)(H,28,30,33)
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.

1652#20126
1661#20135

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: 86.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.268; 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 · 1620