Molecule card · MolClass #21703

3292

3292: 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: 21703
InChIKey: QDMSHMPLJZNLCK-UHFFFAOYSA-N
Canonical SMILES: CC4CCCC(C)N4(CCCCCCN2C(=O)C(Oc1ccccc12)c3cccc(c3)C(=N)N)
Standard InChI: InChI=1S/C28H38N4O2/c1-20-11-9-12-21(2)31(20)17-7-3-4-8-18-32-24-15-5-6-16-25(24)34-26(28(32)33)22-13-10-14-23(19-22)27(29)30/h5-6,10,13-16,19-21,26H,3-4,7-9,11-12,17-18H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: O1c2ccccc2N([CH]C1c3ccccc3)CCCCCCN4CCCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.049; 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 · 3292