Molecule card · MolClass #19154

644

644: 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: 19154
InChIKey: NSRPFWUFZRMLQX-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)=Nc2cc(ccc23)C(C)(C)C(=O)N4CCCC4
Standard InChI: InChI=1S/C25H29N5O2/c1-25(2,24(32)30-12-4-5-13-30)18-10-11-21-19(15-18)28-20(23(31)29(21)3)14-16-6-8-17(9-7-16)22(26)27/h6-11,15H,4-5,12-14H2,1-3H3,(H3,26,27)
Stored Murcko scaffold: n1cc(nc2cc(ccc12)C[CH]N3CCCC3)Cc4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.636; 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 · 644