Molecule card · MolClass #19735

1246

1246: 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: 19735
InChIKey: YWMYHDFGDRTCPV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc4c(c1)ncn4(CC(=O)c2ccc(cc2)c3ccccc3)
Standard InChI: InChI=1S/C22H18N4O/c23-22(24)18-10-11-20-19(12-18)25-14-26(20)13-21(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,14H,13H2,(H3,23,24)
Stored Murcko scaffold: n1cn(c2ccccc12)C[CH]c3ccc(cc3)-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.

4870#23195
5011#23328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.532; 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 · 1246