Molecule card · MolClass #18648

59

59: 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: 18648
InChIKey: HVEWIOIUIVIDHA-IGKIAQTJSA-N
Canonical SMILES: OCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(c3ccncc3)C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C28H34FN5O4S/c29-12-6-21-10-16-34(17-11-21)28(36)27(23-7-13-30-14-8-23)33-39(37,38)26-19-31-15-9-25(26)32-24(20-35)18-22-4-2-1-3-5-22/h1-5,7-9,13-15,19,21,24,27,33,35H,6,10-12,16-18,20H2,(H,31,32)/t24-,27-/m0/s1
Stored Murcko scaffold: n1ccc(cc1)C([CH]N2CCCCC2)NSc3cnccc3NCCc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.666 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.68; 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 · 59