Molecule card · MolClass #13573

1921672

1921672: 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: 13573
InChIKey: IKNAZHAOBZXUCD-NSCUHMNNSA-N
Canonical SMILES: CN3CCC(C=Cc1ccc2OCOc2(c1))=CC3
Standard InChI: InChI=1S/C15H17NO2/c1-16-8-6-12(7-9-16)2-3-13-4-5-14-15(10-13)18-11-17-14/h2-6,10H,7-9,11H2,1H3/b3-2+
Stored Murcko scaffold: O1c2ccc(C=CC3=CCNCC3)cc2OC1

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.491; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1921672