Molecule card · MolClass #21255

2828

2828: 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: 21255
InChIKey: BQFZJSMJQJWSFL-DOJUMQAQSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CNC(=O)C(CO)NS(=O)(=O)C=Cc2ccccc2
Standard InChI: InChI=1S/C21H25N5O5S/c22-20(23)17-8-6-16(7-9-17)12-24-19(28)13-25-21(29)18(14-27)26-32(30,31)11-10-15-4-2-1-3-5-15/h1-11,18,26-27H,12-14H2,(H3,22,23)(H,24,28)(H,25,29)/b11-10+/t18-/m1/s1
Stored Murcko scaffold: S(C=Cc1ccccc1)NC[CH]NC[CH]NCc2ccccc2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.531; 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 · 2828