Molecule card · MolClass #21960

3561

3561: 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: 21960
InChIKey: RWGJZNGCKHJECJ-JOCHJYFZSA-N
Canonical SMILES: CCOC(=O)C(Cc1ccccc1)C(=O)Nc2ccc4c(c2)OCC(=O)N4(Cc3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C28H28N4O5/c1-2-36-28(35)22(14-18-6-4-3-5-7-18)27(34)31-21-12-13-23-24(15-21)37-17-25(33)32(23)16-19-8-10-20(11-9-19)26(29)30/h3-13,15,22H,2,14,16-17H2,1H3,(H3,29,30)(H,31,34)/t22-/m1/s1
Stored Murcko scaffold: O1c2cc(ccc2N([CH]C1)Cc3ccccc3)N[CH]CCc4ccccc4

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.

1736#20210
1737#20211
1747#20221
1749#20223
2062#20530
3925#22292

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.982; 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 · 3561