Molecule card · MolClass #21350

2931

2931: 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: 21350
InChIKey: UNPGSBXHFNJKSN-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1(OCC))C(Nc2ccc(cc2)C(=N)N)C(=O)NCc3ccccc3
Standard InChI: InChI=1S/C26H30N4O3/c1-3-32-22-15-12-20(16-23(22)33-4-2)24(26(31)29-17-18-8-6-5-7-9-18)30-21-13-10-19(11-14-21)25(27)28/h5-16,24,30H,3-4,17H2,1-2H3,(H3,27,28)(H,29,31)
Stored Murcko scaffold: c1ccc(cc1)NC([CH]NCc2ccccc2)c3ccccc3

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.

1692#20166

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.143; 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 · 2931