Molecule card · MolClass #19795

1306

1306: 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: 19795
InChIKey: ATSDWVIWUHFAGU-IUFWLTQMSA-N
Canonical SMILES: CC3CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc(c1)C(C)(C)c2ccccc2)C(C3)C(=O)O
Standard InChI: InChI=1S/C28H39N5O5S/c1-19-14-16-33(24(17-19)26(35)36)25(34)23(13-8-15-31-27(29)30)32-39(37,38)22-12-7-11-21(18-22)28(2,3)20-9-5-4-6-10-20/h4-7,9-12,18-19,23-24,32H,8,13-17H2,1-3H3,(H,35,36)(H4,29,30,31)/t19-,23?,24-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2cccc(c2)Cc3ccccc3

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.

1349#20236

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.707 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.119; 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 · 1306