Molecule card · MolClass #23090

4760

4760: 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: 23090
InChIKey: CMBGPDWQQWEAIP-SANMLTNESA-N
Canonical SMILES: CC(C)CC(C(=O)O)N(Cc1ccc2ccc(cc2(c1))C(=N)N)C(=O)c4cccc3ccccc34
Standard InChI: InChI=1S/C29H29N3O3/c1-18(2)14-26(29(34)35)32(28(33)25-9-5-7-21-6-3-4-8-24(21)25)17-19-10-11-20-12-13-22(27(30)31)16-23(20)15-19/h3-13,15-16,18,26H,14,17H2,1-2H3,(H3,30,31)(H,34,35)/t26-/m0/s1
Stored Murcko scaffold: [N]([CH]c1cccc2ccccc12)Cc3ccc4ccccc4c3

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.

3048#21467

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 107.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.598; 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 · 4760