Molecule card · MolClass #21166

2738

2738: 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: 21166
InChIKey: NUQFHKRIDTWCJR-NDEPHWFRSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)N(Cc3ccccc3)C5CCN(Cc4cccc(c4)C(=N)N)C5(=O)
Standard InChI: InChI=1S/C30H30N4O4S/c1-38-26-12-10-23-11-13-27(18-25(23)17-26)39(36,37)34(20-21-6-3-2-4-7-21)28-14-15-33(30(28)35)19-22-8-5-9-24(16-22)29(31)32/h2-13,16-18,28H,14-15,19-20H2,1H3,(H3,31,32)/t28-/m0/s1
Stored Murcko scaffold: S(c1ccc2ccccc2c1)N(Cc3ccccc3)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: 7; 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: 125.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.651 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.886; 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 · 2738