Molecule card · MolClass #19261

752

752: 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: 19261
InChIKey: BZIOCUVNHKVFDQ-ZRENRBBTSA-N
Canonical SMILES: COc4cccc3c4(CCC(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NC2CCCN(C(=N)N)C2(O)))
Standard InChI: InChI=1S/C26H34N6O6S/c1-38-22-11-5-10-21-18(22)12-13-20(30-39(36,37)16-17-7-3-2-4-8-17)25(35)32(21)15-23(33)29-19-9-6-14-31(24(19)34)26(27)28/h2-5,7-8,10-11,19-20,24,30,34H,6,9,12-16H2,1H3,(H3,27,28)(H,29,33)/t19-,20-,24?/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.

2440#20888
2445#20892
4486#22830
4963#23283

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.722; 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 · 752