Molecule card · MolClass #22337

3972

3972: 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: 22337
InChIKey: XBHPJHHKIRTIQX-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4cc6ccccc6(cc4C5=NCCN5)
Standard InChI: InChI=1S/C30H26N6O3S/c1-19-16-27(30(37)34-23-12-10-20(11-13-23)24-8-4-5-9-28(24)40(31,38)39)36(35-19)26-18-22-7-3-2-6-21(22)17-25(26)29-32-14-15-33-29/h2-13,16-18H,14-15H2,1H3,(H,32,33)(H,34,37)(H2,31,38,39)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4cc5ccccc5cc4C6=NCCN6

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: 139.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.658; 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 · 3972