Molecule card · MolClass #19917

1428

1428: 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: 19917
InChIKey: STGHZZUKURHQKO-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4(c3))C(=N)N)S(C)(=O)=O
Standard InChI: InChI=1S/C26H31N5O3S/c1-18(27)30-13-11-25(12-14-30)34-24-9-7-23(8-10-24)31(35(2,32)33)17-19-3-4-20-5-6-21(26(28)29)16-22(20)15-19/h3-10,15-16,25,27H,11-14,17H2,1-2H3,(H3,28,29)
Stored Murcko scaffold: O(c1ccc(cc1)NCc2ccc3ccccc3c2)C4CCNCC4

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.

110#18629
143#18659

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.72; 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 · 1428