Molecule card · MolClass #23282

4962

4962: 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: 23282
InChIKey: FPJQFZBVRKRMTC-UHFFFAOYSA-N
Canonical SMILES: Cc1nccn1c2cccc(c2)Oc3cc(cc(n3)Oc4cc(ccc4(O))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C23H19N5O5/c1-13-26-7-8-28(13)16-3-2-4-17(12-16)32-20-10-15(23(30)31)11-21(27-20)33-19-9-14(22(24)25)5-6-18(19)29/h2-12,29H,1H3,(H3,24,25)(H,30,31)
Stored Murcko scaffold: n1ccn(c1)-c2cccc(Oc3nc(Oc4ccccc4)ccc3)c2

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.

666#19176
2411#20859
3983#22348

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.785; 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 · 4962