Molecule card · MolClass #22072

3683

3683: 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: 22072
InChIKey: BAHUOFJAFQYNBN-INIZCTEOSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN3C(=O)C(CSc2ccccc23)NC(=O)CCC(=O)O
Standard InChI: InChI=1S/C23H25N5O5S/c24-22(25)15-7-5-14(6-8-15)11-26-20(30)12-28-17-3-1-2-4-18(17)34-13-16(23(28)33)27-19(29)9-10-21(31)32/h1-8,16H,9-13H2,(H3,24,25)(H,26,30)(H,27,29)(H,31,32)/t16-/m0/s1
Stored Murcko scaffold: S1c2ccccc2N([CH]CC1)C[CH]NCc3ccccc3

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.

3656#22048
3665#22056
4422#22769

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.451; 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 · 3683