Molecule card · MolClass #20826

2378

2378: 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: 20826
InChIKey: FUDFVURUAYZCCL-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(C)cc(CNC(=O)c3cc1c(O)cccc1n3(Cc2cccc(c2)C(=N)N))c4
Standard InChI: InChI=1S/C26H26N4O2/c1-16-9-17(2)11-19(10-16)14-29-26(32)23-13-21-22(7-4-8-24(21)31)30(23)15-18-5-3-6-20(12-18)25(27)28/h3-13,31H,14-15H2,1-2H3,(H3,27,28)(H,29,32)
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
2400#20848
2580#21013
2600#21032
2613#21044
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.395; 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 · 2378