Molecule card · MolClass #21254

2827

2827: 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: 21254
InChIKey: GLMPXCWPQNWBLX-UHFFFAOYSA-N
Canonical SMILES: COCc4onc(c1cccc(c1)C(=N)N)c4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C25H23N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)
Stored Murcko scaffold: n1occ([CH]Nc2ccc(cc2)-c3ccccc3)c1-c4ccccc4

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.

1301#19790
1481#19969
1482#19970
2852#21276
4687#23021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 182.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.218; 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 · 2827