Molecule card · MolClass #19666

1177

1177: 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: 19666
InChIKey: JYDLAUUTAWZABB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)S(=O)(=O)NN3CCOC(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C22H27N5O7S/c1-32-16-7-8-17(33-2)19(11-16)35(30,31)26-27-9-10-34-18(22(27)29)12-20(28)25-13-14-3-5-15(6-4-14)21(23)24/h3-8,11,18,26H,9-10,12-13H2,1-2H3,(H3,23,24)(H,25,28)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)NSc3ccccc3

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.

2694#21123
2719#21147
3888#22256
4238#22590

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: 181.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.311; 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 · 1177