Molecule card · MolClass #22159

3784

3784: 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: 22159
InChIKey: LXJUNRHFUFGQGD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)Cc3cccnc3)C4(=O)
Standard InChI: InChI=1S/C23H30N6O/c24-22(25)19-6-3-7-21(15-19)29-12-2-1-11-28(23(29)30)20-8-13-27(14-9-20)17-18-5-4-10-26-16-18/h3-7,10,15-16,20H,1-2,8-9,11-14,17H2,(H3,24,25)
Stored Murcko scaffold: n1cccc(c1)CN2CCC(N3[CH]N(c4ccccc4)CCCC3)CC2

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: 7; 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: 89.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.17; 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 · 3784