Molecule card · MolClass #20913

2470

2470: 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: 20913
InChIKey: JXGIWIPAGBAQOZ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCN(CC4)S(=O)(=O)c5ccccc5
Standard InChI: InChI=1S/C30H31N5O5S2/c31-29(32)25-10-6-7-22(19-25)20-28(33-41(37,38)27-14-13-23-8-4-5-9-24(23)21-27)30(36)34-15-17-35(18-16-34)42(39,40)26-11-2-1-3-12-26/h1-14,19,21,28,33H,15-18,20H2,(H3,31,32)
Stored Murcko scaffold: S(NC([CH]N1CCN(Sc2ccccc2)CC1)Cc3ccccc3)c4ccc5ccccc5c4

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.

950#19439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 605.731 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.722; 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 · 2470