Molecule card · MolClass #20234

1760

1760: 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: 20234
InChIKey: XGNBNBDHZZUPBU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCN(CC1)c2cc[n+](C)cc2)COc3ccc4CCN(Cc4(c3))C(=N)N
Standard InChI: InChI=1S/C25H34N5O3/c1-3-32-23(31)25(9-14-29(15-10-25)21-7-11-28(2)12-8-21)18-33-22-5-4-19-6-13-30(24(26)27)17-20(19)16-22/h4-5,7-8,11-12,16H,3,6,9-10,13-15,17-18H2,1-2H3,(H3,26,27)/q+1
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)CC3CCN(c4cc[nH+]cc4)CC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.939; 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 · 1760