Molecule card · MolClass #21351

2932

2932: 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: 21351
InChIKey: JPKDFYYSRDZYIY-UHFFFAOYSA-N
Canonical SMILES: NCc5nccn5(c4ccc(NC(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(F)(F)F)c(F)c4)
Standard InChI: InChI=1S/C22H16F4N8O2/c23-14-8-11(33-6-5-29-19(33)10-27)1-3-15(14)30-21(35)16-9-18(22(24,25)26)31-34(16)12-2-4-17-13(7-12)20(28)32-36-17/h1-9H,10,27H2,(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
1681#20155
1683#20157
1824#20298
2875#21296
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.716; 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 · 2932