Molecule card · MolClass #21808

3407

3407: 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: 21808
InChIKey: PYSZDOCTWCNJRK-UHFFFAOYSA-N
Canonical SMILES: Cc1nccn1c2ccc(cc2)NC(=O)c5cc(nn5(c3ccc4onc(N)c4(c3)))C(F)(F)F
Standard InChI: InChI=1S/C22H16F3N7O2/c1-12-27-8-9-31(12)14-4-2-13(3-5-14)28-21(33)17-11-19(22(23,24)25)29-32(17)15-6-7-18-16(10-15)20(26)30-34-18/h2-11H,1H3,(H2,26,30)(H,28,33)
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
4390#22738
4900#23223

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.659; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3407