Molecule card · MolClass #22050

3659

3659: 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: 22050
InChIKey: MAQFMHUNFYHPCS-UHFFFAOYSA-N
Canonical SMILES: CCn4c(COc1ccc(cc1)OC2CCN(CC2)C(C)=N)nc3cc(ccc34)C(=N)N
Standard InChI: InChI=1S/C24H30N6O2/c1-3-30-22-9-4-17(24(26)27)14-21(22)28-23(30)15-31-18-5-7-19(8-6-18)32-20-10-12-29(13-11-20)16(2)25/h4-9,14,20,25H,3,10-13,15H2,1-2H3,(H3,26,27)
Stored Murcko scaffold: n1c2ccccc2[nH]c1COc3ccc(OC4CCNCC4)cc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.598; 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 · 3659