Molecule card · MolClass #21962

3563

3563: 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: 21962
InChIKey: WWGXYHGOXMYFCH-UHFFFAOYSA-N
Canonical SMILES: CC=3C=CN(NCCc1ccccc1)C(=O)C=3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C24H27N5O2/c1-17-12-14-29(28-13-11-18-5-3-2-4-6-18)24(31)21(17)15-22(30)27-16-19-7-9-20(10-8-19)23(25)26/h2-10,12,14,28H,11,13,15-16H2,1H3,(H3,25,26)(H,27,30)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CC2=CC=CN([CH]2)NCCc3ccccc3

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.

3663#22054
3667#22058

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.338; 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 · 3563