Molecule card · MolClass #22476

4117

4117: 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: 22476
InChIKey: OOWDXRYSAMPFPH-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)OCc5nc3cc(ccc3n5(CC(=O)N4CCCCC4))C(=N)N
Standard InChI: InChI=1S/C29H37N7O3/c1-20(30)34-15-11-24(12-16-34)39-23-8-6-22(7-9-23)38-19-27-33-25-17-21(29(31)32)5-10-26(25)36(27)18-28(37)35-13-3-2-4-14-35/h5-10,17,24,30H,2-4,11-16,18-19H2,1H3,(H3,31,32)
Stored Murcko scaffold: n1c2ccccc2n(c1COc3ccc(OC4CCNCC4)cc3)C[CH]N5CCCCC5

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.353; 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 · 4117