Molecule card · MolClass #22590

4238

4238: 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: 22590
InChIKey: VXKMXFJLCYSEMY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC3OCCN(NS(=O)(=O)c2ccccc2)C3(=O)
Standard InChI: InChI=1S/C20H23N5O5S/c21-19(22)15-8-6-14(7-9-15)13-23-18(26)12-17-20(27)25(10-11-30-17)24-31(28,29)16-4-2-1-3-5-16/h1-9,17,24H,10-13H2,(H3,21,22)(H,23,26)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)NSc3ccccc3

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.

1177#19666
2694#21123
2719#21147
3888#22256

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.481; 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 · 4238