Molecule card · MolClass #19851

1362

1362: 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: 19851
InChIKey: CBOLHARMZJJAHQ-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OCN3C(=O)c2ccccc2S3(=O)(=O))OCc4ccccc4
Standard InChI: InChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-32-22(27)17-10-12-18(13-11-17)24-23(28)31-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28)
Stored Murcko scaffold: O([CH]Nc1ccc([CH]OCN2Sc3ccccc3[CH]2)cc1)Cc4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.614; 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 · 1362