Molecule card · MolClass #22252

3884

3884: 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: 22252
InChIKey: QBNJJQBEAIGWTA-JYFHCDHNSA-N
Canonical SMILES: Cc4cc(N)nc(C)c4(CNC(=O)C3CCCN3(C(=O)C(N)C(c1ccccc1)c2ccccc2))
Standard InChI: InChI=1S/C28H33N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16,23,25-26H,9,14-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

8#18613
817#19324
1119#19608
1148#19637
2627#21058
2712#21140

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.111; 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 · 3884