Molecule card · MolClass #22458

4099

4099: 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: 22458
InChIKey: VWMYUWOYJWIBPV-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(OCc1ccc(cc1)C(=N)N)Oc2cc(ccc23)C(=O)NCCC(=O)O
Standard InChI: InChI=1S/C21H22N4O6/c1-25-15-7-6-14(19(28)24-9-8-17(26)27)10-16(15)31-21(20(25)29)30-11-12-2-4-13(5-3-12)18(22)23/h2-7,10,21H,8-9,11H2,1H3,(H3,22,23)(H,24,28)(H,26,27)
Stored Murcko scaffold: [N]1[CH]C(Oc2ccccc12)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.11; 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 · 4099