Molecule card · MolClass #20163

1689

1689: 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: 20163
InChIKey: SSHJUVBZCCHLJW-UHFFFAOYSA-O
Canonical SMILES: CC(=N)N1CCC(C1)Oc2ccc(cc2)C(Cc3ccc4cc[n+](cc4(c3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C25H27N5O3/c1-16(26)29-11-9-22(15-29)33-21-6-4-19(5-7-21)23(24(31)32)13-17-2-3-18-8-10-30(25(27)28)14-20(18)12-17/h2-8,10,12,14,22-23,26H,9,11,13,15H2,1H3,(H3-,27,28,31,32)/p+1
Stored Murcko scaffold: O(c1ccc(cc1)CCc2ccc3cc[nH+]cc3c2)C4CNCC4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.098; 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 · 1689