Molecule card · MolClass #21849

3449

3449: 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: 21849
InChIKey: DKLZMGFTGWKNCD-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(OCc1ccc(cc1)C(=N)N)Oc2cc(ccc23)C(=O)Nc4ccccc4
Standard InChI: InChI=1S/C24H22N4O4/c1-28-19-12-11-17(22(29)27-18-5-3-2-4-6-18)13-20(19)32-24(23(28)30)31-14-15-7-9-16(10-8-15)21(25)26/h2-13,24H,14H2,1H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold: [N]1[CH]C(Oc2cc(ccc12)[CH]Nc3ccccc3)OCc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.136; 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 · 3449