Molecule card · MolClass #19969

1481

1481: 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: 19969
InChIKey: RNSWPSOIKQUFMX-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)c4noc(CO)c4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C24H21N5O5S/c25-23(26)16-5-3-4-15(12-16)22-21(19(13-30)34-29-22)24(31)28-17-10-8-14(9-11-17)18-6-1-2-7-20(18)35(27,32)33/h1-12,30H,13H2,(H3,25,26)(H,28,31)(H2,27,32,33)
Stored Murcko scaffold: n1occ([CH]Nc2ccc(cc2)-c3ccccc3)c1-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.

1301#19790
1482#19970
2827#21254
2852#21276
4687#23021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.699; 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 · 1481