Molecule card · MolClass #22914

4574

4574: 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: 22914
InChIKey: KVGJPCGVLIPRKV-ANYOKISRSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3C=CCN3(C(=O)C(CC2CCCCC2)NCC(=O)O)
Standard InChI: InChI=1S/C24H33N5O4/c25-22(26)18-10-8-17(9-11-18)14-28-23(32)20-7-4-12-29(20)24(33)19(27-15-21(30)31)13-16-5-2-1-3-6-16/h4,7-11,16,19-20,27H,1-3,5-6,12-15H2,(H3,25,26)(H,28,32)(H,30,31)/t19?,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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.

1828#20302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.429; 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 · 4574