Molecule card · MolClass #23086

4756

4756: 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: 23086
InChIKey: IQHAJDZMXFZRTL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc3ccc(C)c(CC(=O)NCc2ccc(cc2)C(=N)N)c3(O)
Standard InChI: InChI=1S/C24H26N4O5S/c1-15-3-12-21(28-34(31,32)19-10-8-18(33-2)9-11-19)23(30)20(15)13-22(29)27-14-16-4-6-17(7-5-16)24(25)26/h3-12,28,30H,13-14H2,1-2H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold: S(Nc1cccc(c1)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.

3559#21958
3565#21964
3570#21966
3588#21982
3599#21993
3615#22008
3666#22057
4750#23081

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.627; 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 · 4756