Molecule card · MolClass #19319

812

812: 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: 19319
InChIKey: APVUWJKYMAYUNC-YADHBBJMSA-N
Canonical SMILES: Cn3cncc3(C#CCNC(=O)C2CCCN2(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C))
Standard InChI: InChI=1S/C26H33N5O4/c1-26(2,3)35-25(34)29-21(16-19-10-6-5-7-11-19)24(33)31-15-9-13-22(31)23(32)28-14-8-12-20-17-27-18-30(20)4/h5-7,10-11,17-18,21-22H,9,13-16H2,1-4H3,(H,28,32)(H,29,34)/t21-,22+/m1/s1
Stored Murcko scaffold: C(#CCN[CH]C1N([CH]CCc2ccccc2)CCC1)c3cnc[nH]3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.874; 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 · 812