Molecule card · MolClass #20602

2136

2136: 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: 20602
InChIKey: VAKRXHZEBXXWRR-DHLKQENFSA-N
Canonical SMILES: CC(C)C(NS(=O)(=O)c2cnccc2(NC(CO)Cc1ccccc1))C(=O)N3CCC(CCF)CC3
Standard InChI: InChI=1S/C26H37FN4O4S/c1-19(2)25(26(33)31-14-10-20(8-12-27)11-15-31)30-36(34,35)24-17-28-13-9-23(24)29-22(18-32)16-21-6-4-3-5-7-21/h3-7,9,13,17,19-20,22,25,30,32H,8,10-12,14-16,18H2,1-2H3,(H,28,29)/t22-,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.

55#18575
2100#20567
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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.662 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.538; 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 · 2136