Molecule card · MolClass #22183

3810

3810: 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: 22183
InChIKey: JARPXSXRDFAPLC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)Oc2ccc(cc2)Oc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C20H18N4O2/c21-19(22)13-1-5-15(6-2-13)25-17-9-11-18(12-10-17)26-16-7-3-14(4-8-16)20(23)24/h1-12H,(H3,21,22)(H3,23,24)
Stored Murcko scaffold: O(c1ccccc1)c2ccc(Oc3ccccc3)cc2

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.

3491-12-1#8236
1914894#12651
1920412#13487
1575916#13506
RJC 02400#58592

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.204; 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 · 3810