Molecule card · MolClass #23339

5022

5022: 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: 23339
InChIKey: UBYJNLCXFFBLPT-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)n3cnc2ccccc23)c4csc5ccc(cc45)C(=N)N
Standard InChI: InChI=1S/C26H23N5OS/c1-2-19(21-14-33-24-12-7-16(25(27)28)13-20(21)24)26(32)30-17-8-10-18(11-9-17)31-15-29-22-5-3-4-6-23(22)31/h3-15,19H,2H2,1H3,(H3,27,28)(H,30,32)
Stored Murcko scaffold: n1cn(-c2ccc(cc2)N[CH]Cc3csc4ccccc43)c5ccccc15

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.093; 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 · 5022