Molecule card · MolClass #19877

1388

1388: 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: 19877
InChIKey: AZEBIQNLHDOUAO-KOJZRSEWSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C=C3CC(CC(=Cc2ccc(cc2)C(=N)N)C3(=O))c4ccccc4
Standard InChI: InChI=1S/C28H26N4O/c29-27(30)21-10-6-18(7-11-21)14-24-16-23(20-4-2-1-3-5-20)17-25(26(24)33)15-19-8-12-22(13-9-19)28(31)32/h1-15,23H,16-17H2,(H3,29,30)(H3,31,32)/b24-14+,25-15+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CC(c4ccccc4)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.

1410#19899
2924#21343

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 116.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.101; 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 · 1388