Molecule card · MolClass #23016

4682

4682: 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: 23016
InChIKey: GGXNJHVCVVIDNR-YVZMLIKISA-N
Canonical SMILES: CC(=O)OCC(=O)N2C(=O)CC1C(CCC12)C(=O)OCc3ccccc3
Standard InChI: InChI=1S/C19H21NO6/c1-12(21)25-11-18(23)20-16-8-7-14(15(16)9-17(20)22)19(24)26-10-13-5-3-2-4-6-13/h2-6,14-16H,7-11H2,1H3/t14?,15-,16-/m0/s1
Stored Murcko scaffold: [N]1[CH]CC2C1CCC2[CH]OCc3ccccc3

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.

1289#19778
2812#21240

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.261; 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 · 4682