Molecule card · MolClass #19534

1045

1045: 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: 19534
InChIKey: XGFMLZFAPRIIRL-MHZLTWQESA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)N(Cc3ccccn3)C5CCN(Cc4cccc(c4)C(=N)N)C5(=O)
Standard InChI: InChI=1S/C29H29N5O4S/c1-38-25-10-8-21-9-11-26(17-23(21)16-25)39(36,37)34(19-24-7-2-3-13-32-24)27-12-14-33(29(27)35)18-20-5-4-6-22(15-20)28(30)31/h2-11,13,15-17,27H,12,14,18-19H2,1H3,(H3,30,31)/t27-/m0/s1
Stored Murcko scaffold: n1ccccc1CN(Sc2ccc3ccccc3c2)C4[CH]N(Cc5ccccc5)CC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.639 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.723; 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 · 1045