Molecule card · MolClass #19749

1260

1260: 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: 19749
InChIKey: ULBIQVFYMZSFPS-DSYNPFFXSA-N
Canonical SMILES: NC(=N)CC1CCC(CC1)NC(=O)C4CCCN4(C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C29H39N5O4S/c30-27(31)19-22-13-15-24(16-14-22)32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,33H,7,12-20H2,(H3,30,31)(H,32,35)/t22-,24+,25-,26+/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCC1[CH]NC2CCCCC2)Cc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.718 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.955; 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 · 1260