Molecule card · MolClass #20902

2455

2455: 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: 20902
InChIKey: CJTFDRMMHAZJHV-RBUKOAKNSA-N
Canonical SMILES: NC(Cc1ccccn1)C(=O)N4CCCC4(CC(=O)NCc2cc(ccc2n3cnnn3)Cl)
Standard InChI: InChI=1S/C22H25ClN8O2/c23-16-6-7-20(31-14-27-28-29-31)15(10-16)13-26-21(32)12-18-5-3-9-30(18)22(33)19(24)11-17-4-1-2-8-25-17/h1-2,4,6-8,10,14,18-19H,3,5,9,11-13,24H2,(H,26,32)/t18-,19+/m0/s1
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2CN[CH]CC3N([CH]CCc4ncccc4)CCC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.94 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.515; 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 · 2455