Molecule card · MolClass #20904

2458

2458: 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: 20904
InChIKey: DTWSBQRVSPGMCV-MHZLTWQESA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C32H31N5O6S/c33-30(34)23-9-6-10-24(19-23)31(39)37-27(17-18-29(38)43-20-21-7-2-1-3-8-21)32(40)36-25-15-13-22(14-16-25)26-11-4-5-12-28(26)44(35,41)42/h1-16,19,27H,17-18,20H2,(H3,33,34)(H,36,40)(H,37,39)(H2,35,41,42)/t27-/m0/s1
Stored Murcko scaffold: O([CH]CCC([CH]Nc1ccc(cc1)-c2ccccc2)N[CH]c3ccccc3)Cc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 613.686 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.206; 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 · 2458