Molecule card · MolClass #20155

1681

1681: 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: 20155
InChIKey: KEOSSYBRTAEQPD-UHFFFAOYSA-N
Canonical SMILES: Cc1nccn1c5ccc(NC(=O)c4cc(nn4(c2ccc3onc(N)c3(c2)))C(F)(F)F)c(C#N)c5
Standard InChI: InChI=1S/C23H15F3N8O2/c1-12-29-6-7-33(12)14-2-4-17(13(8-14)11-27)30-22(35)18-10-20(23(24,25)26)31-34(18)15-3-5-19-16(9-15)21(28)32-36-19/h2-10H,1H3,(H2,28,32)(H,30,35)
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
1683#20157
1824#20298
2875#21296
2932#21351
2976#21395
3407#21808
4390#22738
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.382; 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 · 1681