Molecule card · MolClass #22255

3887

3887: 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: 22255
InChIKey: HVBZENRYJFPJCR-ZDGBYWQASA-N
Canonical SMILES: C=CCC2C(=O)OC1CCN(C(=O)OCC)C12
Standard InChI: InChI=1S/C12H17NO4/c1-3-5-8-10-9(17-11(8)14)6-7-13(10)12(15)16-4-2/h3,8-10H,1,4-7H2,2H3/t8-,9+,10?/m1/s1
Stored Murcko scaffold: [N]1CCC2O[CH]CC12

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.268 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.384; 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 · 3887