Molecule card · MolClass #19157

647

647: 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: 19157
InChIKey: PDFLMEOJDBZIJL-PXJZQJOASA-N
Canonical SMILES: COc5ccccc5(C(=O)NC2(OC)(C(=O)N1C(=C(COC12)CSc3nncn3(CC(=O)O))C(=O)OCc4cccc(C)c4))
Standard InChI: InChI=1S/C29H29N5O9S/c1-17-7-6-8-18(11-17)13-42-25(38)23-19(15-44-28-32-30-16-33(28)12-22(35)36)14-43-27-29(41-3,26(39)34(23)27)31-24(37)20-9-4-5-10-21(20)40-2/h4-11,16,27H,12-15H2,1-3H3,(H,31,37)(H,35,36)/t27-,29+/m1/s1
Stored Murcko scaffold: n1nc(SCC2=C([CH]OCc3ccccc3)N4[CH]C(N[CH]c5ccccc5)C4OC2)[nH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; 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: 196.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 623.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.455; 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 · 647