Molecule card · MolClass #21214

2786

2786: 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: 21214
InChIKey: TWZIVIWYTGUGQA-AYKLPDECSA-N
Canonical SMILES: CCOC(=O)N3CC(=Cc1ccc(cc1)C(=N)N)C(=O)C(=Cc2ccc(cc2)C(=N)N)C3
Standard InChI: InChI=1S/C24H25N5O3/c1-2-32-24(31)29-13-19(11-15-3-7-17(8-4-15)22(25)26)21(30)20(14-29)12-16-5-9-18(10-6-16)23(27)28/h3-12H,2,13-14H2,1H3,(H3,25,26)(H3,27,28)/b19-11+,20-12+
Stored Murcko scaffold: [N]1CC(=Cc2ccccc2)[CH]C(=Cc3ccccc3)C1

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.

1417#19906
2817#21245

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.072; 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 · 2786