Molecule card · MolClass #23386

5070

5070: 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: 23386
InChIKey: WVVCKIYKSADBGG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C3CCN(CCc2ccccc2)CC3)C4(=O)
Standard InChI: InChI=1S/C25H33N5O/c26-24(27)21-9-6-10-23(19-21)30-15-5-4-14-29(25(30)31)22-12-17-28(18-13-22)16-11-20-7-2-1-3-8-20/h1-3,6-10,19,22H,4-5,11-18H2,(H3,26,27)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N(CCCC2)C3CCN(CCc4ccccc4)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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.58; 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 · 5070