Molecule card · MolClass #20126

1652

1652: 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: 20126
InChIKey: JUMPCWAQQRLNBV-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc4ccc(cc4(C(=O)Nc3ccc(cn3)Cl))Cl
Standard InChI: InChI=1S/C25H25Cl2N5O2/c1-31-10-12-32(13-11-31)16-17-2-4-18(5-3-17)24(33)29-22-8-6-19(26)14-21(22)25(34)30-23-9-7-20(27)15-28-23/h2-9,14-15H,10-13,16H2,1H3,(H,29,33)(H,28,30,34)
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
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.507; 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 · 1652