Molecule card · MolClass #21332

2913

2913: 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: 21332
InChIKey: CHQXLRNPLPTCQO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCN(CC4)C(C)=O
Standard InChI: InChI=1S/C27H34N4O5/c1-3-34-26(33)25(36-24-9-4-19-10-13-31(27(28)29)17-21(19)16-24)20-5-7-22(8-6-20)35-23-11-14-30(15-12-23)18(2)32/h4-9,16,23,25H,3,10-15,17H2,1-2H3,(H3,28,29)
Stored Murcko scaffold: [N]1CCC(Oc2ccc(cc2)COc3ccc4c(c3)CNCC4)CC1

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.

3898#22265
4087#22446

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.772; 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 · 2913