Molecule card · MolClass #21657

3243

3243: 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: 21657
InChIKey: GNTNSRYJKQNLHJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC5CCN(Cc3ccc4ccc(N)nc4(c3))C5(=O)
Standard InChI: InChI=1S/C25H24N4O4S/c1-33-20-7-4-17-5-8-21(14-19(17)13-20)34(31,32)28-22-10-11-29(25(22)30)15-16-2-3-18-6-9-24(26)27-23(18)12-16/h2-9,12-14,22,28H,10-11,15H2,1H3,(H2,26,27)
Stored Murcko scaffold: n1cccc2ccc(cc12)CN3[CH]C(NSc4ccc5ccccc5c4)CC3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 123 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.77; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3243