Molecule card · MolClass #19740

1251

1251: 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: 19740
InChIKey: KYJKSMUHODGKFS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc4cnn(CC(=O)Nc1ccc(cn1)c2ccccc2S(N)(=O)=O)c4(c3)
Standard InChI: InChI=1S/C21H19N7O3S/c22-21(23)13-5-6-15-11-26-28(17(15)9-13)12-20(29)27-19-8-7-14(10-25-19)16-3-1-2-4-18(16)32(24,30)31/h1-11H,12H2,(H3,22,23)(H2,24,30,31)(H,25,27,29)
Stored Murcko scaffold: n1cc(ccc1N[CH]Cn2ncc3ccccc32)-c4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.176; 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 · 1251