Molecule card · MolClass #20083

1609

1609: 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: 20083
InChIKey: IJULQVPTGWFUIR-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n5nc(cc5(C(=O)Nc3ccc(cc3(F))N4CCOCC4))C(F)(F)F
Standard InChI: InChI=1S/C22H18F4N6O3/c23-15-10-12(31-5-7-34-8-6-31)1-3-16(15)28-21(33)17-11-19(22(24,25)26)29-32(17)13-2-4-18-14(9-13)20(27)30-35-18/h1-4,9-11H,5-8H2,(H2,27,30)(H,28,33)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)N5CCOCC5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.703; 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 · 1609