Molecule card · MolClass #18575

55

55: 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: 18575
InChIKey: YMMVOCNEPCQXEN-ZCYQVOJMSA-N
Canonical SMILES: CC(C)CC(NS(=O)(=O)c2cnccc2(NC(CO)Cc1ccccc1))C(=O)N3CCC(CCF)CC3
Standard InChI: InChI=1S/C27H39FN4O4S/c1-20(2)16-25(27(34)32-14-10-21(8-12-28)11-15-32)31-37(35,36)26-18-29-13-9-24(26)30-23(19-33)17-22-6-4-3-5-7-22/h3-7,9,13,18,20-21,23,25,31,33H,8,10-12,14-17,19H2,1-2H3,(H,29,30)/t23-,25-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC[CH]N3CCCCC3)c1

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.

2100#20567
2136#20602
4438#22783
4598#22938

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.318; 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 · 55