Molecule card · MolClass #21296

2875

2875: 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: 21296
InChIKey: XJFWVELXUFRWHB-UHFFFAOYSA-N
Canonical SMILES: CC(C)c5nccn5(c4ccc(NC(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(F)(F)F)c(F)c4)
Standard InChI: InChI=1S/C24H19F4N7O2/c1-12(2)22-30-7-8-34(22)13-3-5-17(16(25)10-13)31-23(36)18-11-20(24(26,27)28)32-35(18)14-4-6-19-15(9-14)21(29)33-37-19/h3-12H,1-2H3,(H2,29,33)(H,31,36)
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
2932#21351
2976#21395
3407#21808
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.366; 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 · 2875