Molecule card · MolClass #23175

4849

4849: 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: 23175
InChIKey: UGHLKQNIUZUTIT-IRDVNMAFSA-N
Canonical SMILES: COC(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N3CCCC3(C(=O)NC2CCCN(C(=N)N)C2(O))
Standard InChI: InChI=1S/C23H34N6O7S/c1-36-19(30)13-17(27-37(34,35)14-15-7-3-2-4-8-15)22(33)28-11-6-10-18(28)20(31)26-16-9-5-12-29(21(16)32)23(24)25/h2-4,7-8,16-18,21,27,32H,5-6,9-14H2,1H3,(H3,24,25)(H,26,31)/t16-,17-,18?,21?/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1[CH]NC2CNCCC2)Cc3ccccc3

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.078; 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 · 4849