Molecule card · MolClass #20896

2210

2210: 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: 20896
InChIKey: ILSLVSHIPVXIBA-UHFFFAOYSA-N
Canonical SMILES: CC5(C)(CNc1c(cccc1S(=O)(=O)NC(Cc3nc2ccncc2s3)C(=O)N4CCC(CCF)CC4)C5)
Standard InChI: InChI=1S/C27H34FN5O3S2/c1-27(2)15-19-4-3-5-23(25(19)30-17-27)38(35,36)32-21(14-24-31-20-7-11-29-16-22(20)37-24)26(34)33-12-8-18(6-10-28)9-13-33/h3-5,7,11,16,18,21,30,32H,6,8-10,12-15,17H2,1-2H3
Stored Murcko scaffold: n1ccc2nc(sc2c1)CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.57; 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 · 2210