Molecule card · MolClass #22644

4293

4293: 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: 22644
InChIKey: OSAPGOFESDADAR-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=3CC(CNS(=O)(=O)Cc2ccccc2)(ON=3)C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C29H27ClN6O6S2/c30-23-12-10-20(14-24(23)31)25-15-29(42-36-25,18-34-43(38,39)17-19-6-2-1-3-7-19)28(37)35-27-13-11-21(16-33-27)22-8-4-5-9-26(22)44(32,40)41/h1-14,16,34H,15,17-18,31H2,(H2,32,40,41)(H,33,35,37)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(cc2)-c3ccccc3)(CNSCc4ccccc4)CC1c5ccccc5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 655.147 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.218; 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 · 4293