Molecule card · MolClass #23283

4963

4963: 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: 23283
InChIKey: VBWQNCMYUXVASP-ZXTYOHMPSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)CN2C(=O)C(CCc1ccccc12)NS(=O)(=O)Cc3ccccc3)C4(O)
Standard InChI: InChI=1S/C25H32N6O5S/c26-25(27)30-14-6-10-19(23(30)33)28-22(32)15-31-21-11-5-4-9-18(21)12-13-20(24(31)34)29-37(35,36)16-17-7-2-1-3-8-17/h1-5,7-9,11,19-20,23,29,33H,6,10,12-16H2,(H3,26,27)(H,28,32)/t19-,20-,23?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(c2ccccc2CC1)C[CH]NC3CNCCC3)Cc4ccccc4

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.

752#19261
2440#20888
2445#20892
4486#22830

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.807; 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 · 4963