Molecule card · MolClass #20982

2549

2549: 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: 20982
InChIKey: RBHKBLFNBDRIPC-UHFFFAOYSA-N
Canonical SMILES: CCCCS(=O)(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C28H35N5O5S2/c1-2-3-17-39(35,36)33-15-13-32(14-16-33)28(34)26(19-21-7-6-10-24(18-21)27(29)30)31-40(37,38)25-12-11-22-8-4-5-9-23(22)20-25/h4-12,18,20,26,31H,2-3,13-17,19H2,1H3,(H3,29,30)
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

37#19401
908#19404
931#19420
943#19432
953#19442
957#19446
2481#20922
2508#20949
2526#20966
3874#22243
4320#22671
4499#22841
4841#23167

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.554; 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 · 2549