Molecule card · MolClass #20958

2517

2517: 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: 20958
InChIKey: COMFPTYQUZLWHS-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CN(CCCc1ccc(cc1)c2ccccc2S(N)(=O)=O)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C27H32N4O4S/c1-19(2)35-26(32)18-31(23-9-5-8-22(17-23)27(28)29)16-6-7-20-12-14-21(15-13-20)24-10-3-4-11-25(24)36(30,33)34/h3-5,8-15,17,19H,6-7,16,18H2,1-2H3,(H3,28,29)(H2,30,33,34)
Stored Murcko scaffold: c1ccc(cc1)NCCCc2ccc(cc2)-c3ccccc3

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.

81#18600
942#19431
951#19440
2480#20921
2587#21019
3875#22244
3987#22352

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.052; 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 · 2517