Molecule card · MolClass #22738

4390

4390: 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: 22738
InChIKey: PNIJAJQGAGODFB-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n5nc(cc5(C(=O)Nc3ccc(cc3(F))n4ccnc4(CO)))C(F)(F)F
Standard InChI: InChI=1S/C22H15F4N7O3/c23-14-8-11(32-6-5-28-19(32)10-34)1-3-15(14)29-21(35)16-9-18(22(24,25)26)30-33(16)12-2-4-17-13(7-12)20(27)31-36-17/h1-9,34H,10H2,(H2,27,31)(H,29,35)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-n5cncc5

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.

1659#20133
1666#20140
1681#20155
1683#20157
1824#20298
2875#21296
2932#21351
2976#21395
3407#21808
4900#23223

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 137.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.783; 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 · 4390