Molecule card · MolClass #18581

62

62: 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: 18581
InChIKey: RHUDLRFAAGWNEN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C=3CCCC=3(C(=O)NCCc2ccccc2)
Standard InChI: InChI=1S/C23H26N4O2/c24-21(25)18-11-9-17(10-12-18)15-27-23(29)20-8-4-7-19(20)22(28)26-14-13-16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-15H2,(H3,24,25)(H,26,28)(H,27,29)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2=C([CH]NCCc3ccccc3)CCC2

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.733; 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 · 62