Molecule card · MolClass #19345

839

839: 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: 19345
InChIKey: PLMQGUCIDWXZIM-SANMLTNESA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)N4Cc5ccc(O)cc5(CC4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O))
Standard InChI: InChI=1S/C30H27N5O5S/c31-28(32)19-4-3-5-20(14-19)30(38)35-17-21-10-13-24(36)15-22(21)16-26(35)29(37)34-23-11-8-18(9-12-23)25-6-1-2-7-27(25)41(33,39)40/h1-15,26,36H,16-17H2,(H3,31,32)(H,34,37)(H2,33,39,40)/t26-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]N2Cc3ccccc3CC2[CH]Nc4ccc(cc4)-c5ccccc5

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.

835#19342
836#19343
2469#20912

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 569.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.569; 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 · 839