Molecule card · MolClass #21688

3275

3275: 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: 21688
InChIKey: CLLIVUCEMURYEA-UHFFFAOYSA-N
Canonical SMILES: COC(=O)Cc3cn(CC(=O)N1CCC(CC1)Cc2ccccc2)c4ccc(cc34)C(=N)N
Standard InChI: InChI=1S/C26H30N4O3/c1-33-25(32)15-21-16-30(23-8-7-20(26(27)28)14-22(21)23)17-24(31)29-11-9-19(10-12-29)13-18-5-3-2-4-6-18/h2-8,14,16,19H,9-13,15,17H2,1H3,(H3,27,28)
Stored Murcko scaffold: c1ccc(cc1)CC2CCN([CH]Cn3ccc4ccccc43)CC2

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.

1590#20064
1607#20081
1628#20102
1670#20144
2946#21365
2969#21388
4265#22617

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.923; 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 · 3275