Molecule card · MolClass #20467

1996

1996: 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: 20467
InChIKey: OJRDXFSQWLVJDP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(cc4(C(=O)Cc2ccc(cc2(F))c3ccccc3S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C25H19F4N3O4S/c1-36-18-10-8-17(9-11-18)32-21(14-24(31-32)25(27,28)29)22(33)13-16-7-6-15(12-20(16)26)19-4-2-3-5-23(19)37(30,34)35/h2-12,14H,13H2,1H3,(H2,30,34,35)
Stored Murcko scaffold: n1ccc([CH]Cc2ccc(cc2)-c3ccccc3)n1-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.

1991#20462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.937; 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 · 1996