Molecule card · MolClass #19733

1244

1244: 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: 19733
InChIKey: QRPCKZKAIDYUFX-WAOWUJCRSA-N
Canonical SMILES: CC2(C)(CCN(C(=O)C(CC1CCCCC1)NCC(=O)O)C2(C(=O)NC(CCCCN)C(=O)C(=O)O))
Standard InChI: InChI=1S/C25H42N4O7/c1-25(2)11-13-29(21(25)22(33)28-17(10-6-7-12-26)20(32)24(35)36)23(34)18(27-15-19(30)31)14-16-8-4-3-5-9-16/h16-18,21,27H,3-15,26H2,1-2H3,(H,28,33)(H,30,31)(H,35,36)/t17-,18+,21+/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1)CCC2CCCCC2

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.

1083#19572
1302#19791
2267#20719
4244#22596
4527#22869
4853#23178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.408; 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 · 1244