Molecule card · MolClass #23341

5024

5024: 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: 23341
InChIKey: SIRYBZWAPDLBNE-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n5nc(cc5(C(=O)Nc3ccc(cc3(F))c4ccncc4S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C23H15F4N7O4S/c24-15-7-11(13-5-6-30-10-19(13)39(29,36)37)1-3-16(15)31-22(35)17-9-20(23(25,26)27)32-34(17)12-2-4-18-14(8-12)21(28)33-38-18/h1-10H,(H2,28,33)(H,31,35)(H2,29,36,37)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-c5ccncc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.921; 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 · 5024