Molecule card · MolClass #21696

3284

3284: 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: 21696
InChIKey: UFMUGMUVNLIGTI-GMAHTHKFSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C26H29N5O5S/c27-24(28)18-7-9-19(10-8-18)25(33)29-15-21-6-3-13-31(21)26(34)23(16-32)30-37(35,36)22-12-11-17-4-1-2-5-20(17)14-22/h1-2,4-5,7-12,14,21,23,30,32H,3,6,13,15-16H2,(H3,27,28)(H,29,33)/t21-,23-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1CN[CH]c2ccccc2)c3ccc4ccccc4c3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.215; 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 · 3284