Molecule card · MolClass #18659

143

143: 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: 18659
InChIKey: XHHBEHJUWLOOPY-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2[N+](=O)[O-])NCc3ccc4ccc(cc4(c3))C(=N)N
Standard InChI: InChI=1S/C25H28N6O3/c1-16(26)30-10-8-22(9-11-30)34-24-7-6-21(14-23(24)31(32)33)29-15-17-2-3-18-4-5-19(25(27)28)13-20(18)12-17/h2-7,12-14,22,26,29H,8-11,15H2,1H3,(H3,27,28)
Stored Murcko scaffold: O(c1ccc(cc1)NCc2ccc3ccccc3c2)C4CCNCC4

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.

110#18629
1428#19917

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.455; 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 · 143