Molecule card · MolClass #21338

2919

2919: 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: 21338
InChIKey: VWKDMGIRFQHGHQ-VOTSOKGWSA-N
Canonical SMILES: NC(=N)c3ccc4cc(C=Cc1ccccc1)cc(c2ccoc2)c4(c3)
Standard InChI: InChI=1S/C23H18N2O/c24-23(25)19-9-8-18-12-17(7-6-16-4-2-1-3-5-16)13-21(22(18)14-19)20-10-11-26-15-20/h1-15H,(H3,24,25)/b7-6+
Stored Murcko scaffold: o1ccc(c1)-c2cc(C=Cc3ccccc3)cc4ccccc42

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.077; 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 · 2919