Molecule card · MolClass #19249

739

739: 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: 19249
InChIKey: OSXDMSYVOBGVQD-UHFFFAOYSA-N
Canonical SMILES: Cc3c(F)c(nc(Oc1cccc(c1)C(=O)N2CCCCC2)c3(F))Oc4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C25H24F2N4O3/c1-15-20(26)23(33-18-9-5-7-16(13-18)22(28)29)30-24(21(15)27)34-19-10-6-8-17(14-19)25(32)31-11-3-2-4-12-31/h5-10,13-14H,2-4,11-12H2,1H3,(H3,28,29)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3cccc(c3)[CH]N4CCCCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.757; 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 · 739