Molecule card · MolClass #21086

2656

2656: 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: 21086
InChIKey: ZKPMPXGSEXIYPL-UHFFFAOYSA-N
Canonical SMILES: CN5CCN=C5(c1cccc(c1)Oc4nc(Oc2cc(ccc2(O))C(=N)N)c(F)c(OC3CCN(CC3)CC(=O)O)c4(F))
Standard InChI: InChI=1S/C29H30F2N6O6/c1-36-12-9-34-27(36)17-3-2-4-19(13-17)42-28-23(30)25(41-18-7-10-37(11-8-18)15-22(39)40)24(31)29(35-28)43-21-14-16(26(32)33)5-6-20(21)38/h2-6,13-14,18,38H,7-12,15H2,1H3,(H3,32,33)(H,39,40)
Stored Murcko scaffold: n1c(Oc2ccccc2)cc(OC3CCNCC3)cc1Oc4cccc(c4)C5=NCCN5

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.

4997#23314

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 596.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.321; 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 · 2656