Molecule card · MolClass #21740

3334

3334: 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: 21740
InChIKey: ATZXVDFURGHGDC-FTJBHMTQSA-N
Canonical SMILES: NC(=N)NCCCCNC(=O)C4CCCN4(C(=O)C(Cc1ccccc1)NS(=O)(=O)c2ccc3ccccc3(c2))
Standard InChI: InChI=1S/C29H36N6O4S/c30-29(31)33-17-7-6-16-32-27(36)26-13-8-18-35(26)28(37)25(19-21-9-2-1-3-10-21)34-40(38,39)24-15-14-22-11-4-5-12-23(22)20-24/h1-5,9-12,14-15,20,25-26,34H,6-8,13,16-19H2,(H,32,36)(H4,30,31,33)/t25-,26+/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

1358#19847
1531#20015

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.526; 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 · 3334