Molecule card · MolClass #21867

3468

3468: 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: 21867
InChIKey: RSRBEFAXRWZFBV-WSXZXBBNSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C4C5C(=O)N(Cc2cccc(F)c2)C(=O)C5(C3CCCN34)
Standard InChI: InChI=1S/C23H23FN4O2/c24-16-4-1-3-13(11-16)12-28-22(29)18-17-5-2-10-27(17)20(19(18)23(28)30)14-6-8-15(9-7-14)21(25)26/h1,3-4,6-9,11,17-20H,2,5,10,12H2,(H3,25,26)/t17?,18?,19?,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C3C([CH]2)C4N(CCC4)C3c5ccccc5

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.

3464#21863
3465#21864
5055#23371

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.392; 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 · 3468