Molecule card · MolClass #21000

2567

2567: 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: 21000
InChIKey: OIUQBFUDCXVJLM-IBGZPJMESA-N
Canonical SMILES: Cn4ccnc4(c1ccc(cc1)S(=O)(=O)NC3CCN(Cc2cccc(c2)C(=N)N)C3(=O))
Standard InChI: InChI=1S/C22H24N6O3S/c1-27-12-10-25-21(27)16-5-7-18(8-6-16)32(30,31)26-19-9-11-28(22(19)29)14-15-3-2-4-17(13-15)20(23)24/h2-8,10,12-13,19,26H,9,11,14H2,1H3,(H3,23,24)/t19-/m0/s1
Stored Murcko scaffold: n1cc[nH]c1-c2ccc(SNC3[CH]N(Cc4ccccc4)CC3)cc2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.382; 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 · 2567