Molecule card · MolClass #18704

91

91: 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: 18704
InChIKey: IPTHFGHOMKEWQH-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)S(=O)(=O)NC3=CC=CN(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C22H23N5O5S/c1-32-17-4-2-5-18(12-17)33(30,31)26-19-6-3-11-27(22(19)29)14-20(28)25-13-15-7-9-16(10-8-15)21(23)24/h2-12,26H,13-14H2,1H3,(H3,23,24)(H,25,28)
Stored Murcko scaffold: S(NC1=CC=CN([CH]1)C[CH]NCc2ccccc2)c3ccccc3

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.

2176#20638
4301#22652
5032#23349

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.883; 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 · 91