Molecule card · MolClass #19260

751

751: 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: 19260
InChIKey: GYZAJGLGNWNLGL-PGFLUOATSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)CN2C(=O)C(Cc1ccccc12)NS(=O)(=O)Cc3ccccc3)C4(O)
Standard InChI: InChI=1S/C24H30N6O5S/c25-24(26)29-12-6-10-18(22(29)32)27-21(31)14-30-20-11-5-4-9-17(20)13-19(23(30)33)28-36(34,35)15-16-7-2-1-3-8-16/h1-5,7-9,11,18-19,22,28,32H,6,10,12-15H2,(H3,25,26)(H,27,31)/t18-,19?,22?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(c2ccccc2C1)C[CH]NC3CNCCC3)Cc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.449; 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 · 751