Molecule card · MolClass #20691

2238

2238: 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: 20691
InChIKey: FFINFWHSCOFNNH-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(CNc1c(cccc1S(=O)(=O)NC(Cc2ccncc2)C(=O)N3CCC(CCO)CC3)C4)
Standard InChI: InChI=1S/C26H36N4O4S/c1-26(2)17-21-4-3-5-23(24(21)28-18-26)35(33,34)29-22(16-20-6-11-27-12-7-20)25(32)30-13-8-19(9-14-30)10-15-31/h3-7,11-12,19,22,28-29,31H,8-10,13-18H2,1-2H3
Stored Murcko scaffold: n1ccc(cc1)CC([CH]N2CCCCC2)NSc3cccc4c3NCCC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.691; 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 · 2238