Molecule card · MolClass #21523

3105

3105: 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: 21523
InChIKey: YLQKZIVJAWHAJO-DIMAQAOGSA-N
Canonical SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N2C3CCCCC3(CC2(C(=O)NCc1ccc(cc1)C(=N)N))
Standard InChI: InChI=1S/C28H43N5O4/c1-6-17(2)23(32-27(36)37-28(3,4)5)26(35)33-21-10-8-7-9-20(21)15-22(33)25(34)31-16-18-11-13-19(14-12-18)24(29)30/h11-14,17,20-23H,6-10,15-16H2,1-5H3,(H3,29,30)(H,31,34)(H,32,36)/t17-,20-,21-,22-,23+/m0/s1
Stored Murcko scaffold: [N]1C([CH]NCc2ccccc2)CC3CCCCC13

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.

3087#21505
3129#21547
4364#22713

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.673 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.69; 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 · 3105