Molecule card · MolClass #20709

2257

2257: 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: 20709
InChIKey: VUEVZBHUKRORBJ-IAPPQJPRSA-N
Canonical SMILES: CCOc5ccccc5(C(=O)NC2(OC)(C(=O)N1C(=C(COC12)CSc3nnnn3(C))C(=O)OCc4ccc(cc4)C(=O)O))
Standard InChI: InChI=1S/C28H28N6O9S/c1-4-41-20-8-6-5-7-19(20)22(35)29-28(40-3)25(39)34-21(24(38)42-13-16-9-11-17(12-10-16)23(36)37)18(14-43-26(28)34)15-44-27-30-31-32-33(27)2/h5-12,26H,4,13-15H2,1-3H3,(H,29,35)(H,36,37)/t26-,28+/m1/s1
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=C([CH]OCc3ccccc3)N4[CH]C(N[CH]c5ccccc5)C4OC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.531; 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 · 2257