Molecule card · MolClass #23223

4900

4900: 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: 23223
InChIKey: XEHHJCXFVJSRRN-UHFFFAOYSA-N
Canonical SMILES: Cc1nccn1c5ccc(NC(=O)c4cc(nn4(c2ccc3onc(N)c3(c2)))C(F)(F)F)c(c5)C(N)=O
Standard InChI: InChI=1S/C23H17F3N8O3/c1-11-29-6-7-33(11)12-2-4-16(14(8-12)21(28)35)30-22(36)17-10-19(23(24,25)26)31-34(17)13-3-5-18-15(9-13)20(27)32-37-18/h2-10H,1H3,(H2,27,32)(H2,28,35)(H,30,36)
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
4390#22738

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 159.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.975; 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 · 4900