Molecule card · MolClass #23295

4975

4975: 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: 23295
InChIKey: XPIQDNKSOJHGEF-VQTJNVASSA-N
Canonical SMILES: NC(Cc1ccccc1)C(=O)N4CCCC4(CC(=O)NCc2ccccc2n3cnnn3)
Standard InChI: InChI=1S/C23H27N7O2/c24-20(13-17-7-2-1-3-8-17)23(32)29-12-6-10-19(29)14-22(31)25-15-18-9-4-5-11-21(18)30-16-26-27-28-30/h1-5,7-9,11,16,19-20H,6,10,12-15,24H2,(H,25,31)/t19-,20+/m0/s1
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2CN[CH]CC3N([CH]CCc4ccccc4)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.

904#19400

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 119.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.056; 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 · 4975