Molecule card · MolClass #20780

2331

2331: 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: 20780
InChIKey: YUVVFFWEIJRBBC-UHFFFAOYSA-N
Canonical SMILES: Cn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)NS(=O)(=O)c5cccc4ccccc45
Standard InChI: InChI=1S/C26H23N5O2S/c1-31-23-14-13-20(30-34(32,33)24-8-4-6-18-5-2-3-7-21(18)24)16-22(23)29-25(31)15-17-9-11-19(12-10-17)26(27)28/h2-14,16,30H,15H2,1H3,(H3,27,28)
Stored Murcko scaffold: n1c2cc(ccc2[nH]c1Cc3ccccc3)NSc4cccc5ccccc45

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.955; 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 · 2331