Molecule card · MolClass #20967

2528

2528: 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: 20967
InChIKey: PUICDTWHASVUFT-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2oc(cc2(c1))c4cccc(c3ccccc3)c4(O)
Standard InChI: InChI=1S/C21H16N2O2/c22-21(23)14-9-10-18-15(11-14)12-19(25-18)17-8-4-7-16(20(17)24)13-5-2-1-3-6-13/h1-12,24H,(H3,22,23)
Stored Murcko scaffold: o1c2ccccc2cc1-c3cccc(c3)-c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.162; 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 · 2528