Molecule card · MolClass #19205

695

695: 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: 19205
InChIKey: IXHICQQVOWCMCZ-UHFFFAOYSA-N
Canonical SMILES: Cc2c(F)c(nc(Oc1cccc(c1)C(=N)N)c2(F))Oc3cccc(c3)Nc4ccccc4
Standard InChI: InChI=1S/C25H20F2N4O2/c1-15-21(26)24(32-19-11-5-7-16(13-19)23(28)29)31-25(22(15)27)33-20-12-6-10-18(14-20)30-17-8-3-2-4-9-17/h2-14,30H,1H3,(H3,28,29)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3cccc(c3)Nc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.558; 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 · 695