Molecule card · MolClass #21395

2976

2976: 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: 21395
InChIKey: XHPFWZMUFYSOAQ-UHFFFAOYSA-N
Canonical SMILES: CNCc5nccn5(c4ccc(NC(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(F)(F)F)c(F)c4)
Standard InChI: InChI=1S/C23H18F4N8O2/c1-29-11-20-30-6-7-34(20)12-2-4-16(15(24)9-12)31-22(36)17-10-19(23(25,26)27)32-35(17)13-3-5-18-14(8-13)21(28)33-37-18/h2-10,29H,11H2,1H3,(H2,28,33)(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
2875#21296
2932#21351
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.106; 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 · 2976