Molecule card · MolClass #20637

2174

2174: 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: 20637
InChIKey: YMOFSDWBUFAIRB-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc4oc(CCc1cc2cc(ccc2(o1))C(=N)N)cc4(c3)
Standard InChI: InChI=1S/C20H18N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-2,5-10H,3-4H2,(H3,21,22)(H3,23,24)
Stored Murcko scaffold: o1c2ccccc2cc1CCc3oc4ccccc4c3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.272; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2174