Molecule card · MolClass #18925

412

412: 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: 18925
InChIKey: XWYDBEAPGXZEHX-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)Oc2cccc(c2)Oc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C20H18N4O2/c21-19(22)13-4-8-15(9-5-13)25-17-2-1-3-18(12-17)26-16-10-6-14(7-11-16)20(23)24/h1-12H,(H3,21,22)(H3,23,24)
Stored Murcko scaffold: O(c1ccccc1)c2cccc(Oc3ccccc3)c2

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.

2479-46-1#2500
4178#22532
[O-][N+](=O)c1ccc(Oc2c(Cl)cccc2Cl)c(Cl)c1Oc1c(Cl)cccc1Cl#154216

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 · 412