Molecule card · MolClass #21488

3069

3069: 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: 21488
InChIKey: DEGRHQBKZOASMX-MKAMJTKASA-N
Canonical SMILES: CCOc1cc(cc(c1)C(Nc2ccc(cc2)C(=N)N)C(=O)O)OC3CCC(O)CC3
Standard InChI: InChI=1S/C23H29N3O5/c1-2-30-19-11-15(12-20(13-19)31-18-9-7-17(27)8-10-18)21(23(28)29)26-16-5-3-14(4-6-16)22(24)25/h3-6,11-13,17-18,21,26-27H,2,7-10H2,1H3,(H3,24,25)(H,28,29)/t17-,18-,21?
Stored Murcko scaffold: O(c1cccc(c1)CNc2ccccc2)C3CCCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.909; 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 · 3069