Molecule card · MolClass #21044

2613

2613: 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: 21044
InChIKey: GQXDHJRJUQVDDX-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Cn3c4cccc(O)c4(cc3(C(=O)NCc2cc(F)cc(c2)C(F)(F)F))
Standard InChI: InChI=1S/C25H20F4N4O2/c26-18-9-15(8-17(10-18)25(27,28)29)12-32-24(35)21-11-19-20(5-2-6-22(19)34)33(21)13-14-3-1-4-16(7-14)23(30)31/h1-11,34H,12-13H2,(H3,30,31)(H,32,35)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]c2cc3ccccc3n2Cc4ccccc4

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.

755#19264
762#19271
784#19293
802#19309
2370#20818
2378#20826
2400#20848
2580#21013
2600#21032
2618#21049
3246#21660
3571#21967
3645#22037
4328#22678
4487#22831
4490#22833
4754#23084
4814#23142
4824#23152

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.607; 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 · 2613