Molecule card · MolClass #23165

4839

4839: 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: 23165
InChIKey: FJEAIYBDDQAFGU-NRFANRHFSA-N
Canonical SMILES: NC(=N)c1cccc(c1)c2cccc(c2)C(CCCNc3ccncc3)C(=O)O
Standard InChI: InChI=1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1
Stored Murcko scaffold: n1ccc(cc1)NCCCCc2cccc(c2)-c3ccccc3

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: 112.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.712; 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 · 4839