Molecule card · MolClass #20872

2424

2424: 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: 20872
InChIKey: JRPZODRBVTVHJE-UHFFFAOYSA-N
Canonical SMILES: Cc3c(F)c(nc(Oc1cccc(c1)C(=O)Nc2ccccc2)c3(F))Oc4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C26H20F2N4O3/c1-15-21(27)25(34-19-11-5-7-16(13-19)23(29)30)32-26(22(15)28)35-20-12-6-8-17(14-20)24(33)31-18-9-3-2-4-10-18/h2-14H,1H3,(H3,29,30)(H,31,33)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3cccc([CH]Nc4ccccc4)c3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.317; 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 · 2424