Molecule card · MolClass #18594

75

75: 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: 18594
InChIKey: WIIRTJJDUYZVKS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCC=C3(C(=O)NCc2ccccc2)
Standard InChI: InChI=1S/C23H26N4O2/c24-21(25)18-12-10-17(11-13-18)15-27-23(29)20-9-5-4-8-19(20)22(28)26-14-16-6-2-1-3-7-16/h1-3,6-8,10-13,20H,4-5,9,14-15H2,(H3,24,25)(H,26,28)(H,27,29)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2=CCCCC2[CH]NCc3ccccc3

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: 9; 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: 3.066; 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 · 75