Molecule card · MolClass #20157

1683

1683: 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: 20157
InChIKey: MACXGBZRDGAVDN-UHFFFAOYSA-N
Canonical SMILES: COc4cc(ccc4(NC(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(F)(F)F))n5ccnc5(C)
Standard InChI: InChI=1S/C23H18F3N7O3/c1-12-28-7-8-32(12)13-3-5-16(19(10-13)35-2)29-22(34)17-11-20(23(24,25)26)30-33(17)14-4-6-18-15(9-14)21(27)31-36-18/h3-11H,1-2H3,(H2,27,31)(H,29,34)
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
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: 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: 126.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.574; 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 · 1683