Molecule card · MolClass #19968

1480

1480: 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: 19968
InChIKey: JXIMXKWLTVKHDN-UHFFFAOYSA-N
Canonical SMILES: COCc4onc(c1cccc(c1)C(=N)N)c4(C(=O)Nc2ccc(cn2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C24H22N6O5S/c1-34-13-18-21(22(30-35-18)14-5-4-6-15(11-14)23(25)26)24(31)29-20-10-9-16(12-28-20)17-7-2-3-8-19(17)36(27,32)33/h2-12H,13H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
Stored Murcko scaffold: n1occ([CH]Nc2ncc(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.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 195.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.694; 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 · 1480