Molecule card · MolClass #21324

2905

2905: 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: 21324
InChIKey: UCMGNZDFXFVZPC-ACRUOGEOSA-N
Canonical SMILES: NCCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C26H33N5O4S/c27-13-5-4-8-20(24(34)26-28-14-15-36-26)29-25(35)21-11-10-19-16-30(17-23(33)31(19)21)22(32)12-9-18-6-2-1-3-7-18/h1-3,6-7,14-15,19-21H,4-5,8-13,16-17,27H2,(H,29,35)/t19-,20-,21-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2

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.

945#19434
946#19435
959#19448
965#19454
966#19455
992#19481
1001#19490
1586#20060
2487#20928
2903#21322
3996#22361
4965#23285

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 153.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.439; 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 · 2905