Molecule card · MolClass #21499

3081

3081: 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: 21499
InChIKey: QESHLZJJOYTWEQ-FQEVSTJZSA-N
Canonical SMILES: NCCOCCOCCN1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C23H38F3N7O5S/c24-23(25,26)18-3-1-4-19(17-18)39(35,36)31-20(5-2-7-30-22(28)29)21(34)33-10-8-32(9-11-33)12-14-38-16-15-37-13-6-27/h1,3-4,17,20,31H,2,5-16,27H2,(H4,28,29,30)/t20-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCNCC1)c2ccccc2

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.

1908#20379
1911#20382
1919#20390
3086#21504
4056#22416

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.023; 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 · 3081