Molecule card · MolClass #21045

2614

2614: 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: 21045
InChIKey: XZXIJUXYZNJQEP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCN(C2CCN(CC2)Cc3ccccc3)C4(=O)
Standard InChI: InChI=1S/C22H27N5O/c23-21(24)18-7-4-8-20(15-18)27-14-13-26(22(27)28)19-9-11-25(12-10-19)16-17-5-2-1-3-6-17/h1-8,15,19H,9-14,16H2,(H3,23,24)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N(CC2)C3CCN(Cc4ccccc4)CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.706; 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 · 2614