Molecule card · MolClass #19561

1072

1072: 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: 19561
InChIKey: RULLJBUERODHGQ-IBGZPJMESA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN2CC(CC2(=O))NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C22H22N4O3S/c23-22(24)18-7-3-4-15(10-18)13-26-14-19(12-21(26)27)25-30(28,29)20-9-8-16-5-1-2-6-17(16)11-20/h1-11,19,25H,12-14H2,(H3,23,24)/t19-/m0/s1
Stored Murcko scaffold: S(NC1C[CH]N(Cc2ccccc2)C1)c3ccc4ccccc4c3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.756; 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 · 1072