Molecule card · MolClass #18907

394

394: 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: 18907
InChIKey: GKIHXHVLEWLVGT-XDIPAPSNSA-N
Canonical SMILES: CCN(CC)C(=O)c1cccc(c1)c3ccc4CC2C(C(CCCCC(=N)N)C(=O)N2(COC(C)=O))c4(c3)
Standard InChI: InChI=1S/C30H38N4O4/c1-4-33(5-2)29(36)23-10-8-9-20(15-23)21-13-14-22-17-26-28(25(22)16-21)24(11-6-7-12-27(31)32)30(37)34(26)18-38-19(3)35/h8-10,13-16,24,26,28H,4-7,11-12,17-18H2,1-3H3,(H3,31,32)/t24-,26+,28+/m1/s1
Stored Murcko scaffold: [N]1[CH]CC2c3cc(ccc3CC12)-c4ccccc4

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.

379#18892
399#18912
424#18937
2326#20775

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.284; 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 · 394