Molecule card · MolClass #20183

1709

1709: 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: 20183
InChIKey: AIYYJNSOLWDMRN-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1cccc(c1)C4CC4(c2ccc3cc(ccc3(c2))C(=N)N)
Standard InChI: InChI=1S/C23H24N2O/c1-14(2)26-20-5-3-4-17(12-20)21-13-22(21)18-8-6-16-11-19(23(24)25)9-7-15(16)10-18/h3-12,14,21-22H,13H2,1-2H3,(H3,24,25)
Stored Murcko scaffold: c1ccc(cc1)C2CC2c3ccc4ccccc4c3

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.

1710#20184
4084#22443

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.141; 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 · 1709