Molecule card · MolClass #21839

3439

3439: 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: 21839
InChIKey: DHHXMGSLWWCWPF-UHFFFAOYSA-N
Canonical SMILES: CN3CC(C)(COc1ccc(cc1)C(=N)N)Oc2ccc(cc23)N(Cc4ccccc4)C(=O)C(=O)O
Standard InChI: InChI=1S/C27H28N4O5/c1-27(17-35-21-11-8-19(9-12-21)24(28)29)16-30(2)22-14-20(10-13-23(22)36-27)31(25(32)26(33)34)15-18-6-4-3-5-7-18/h3-14H,15-17H2,1-2H3,(H3,28,29)(H,33,34)
Stored Murcko scaffold: [N](c1ccc2OC(COc3ccccc3)CNc2c1)Cc4ccccc4

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.

3456#21855
3524#21923

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 129.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.179; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3439