Molecule card · MolClass #12951

1785286

1785286: 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: 12951
InChIKey: YOBLRHFAUWAOPW-OWOJBTEDSA-N
Canonical SMILES: C1CC(CCN1)C=Cc2ccc3OCOc3(c2)
Standard InChI: InChI=1S/C14H11NO2/c1(11-5-7-15-8-6-11)2-12-3-4-13-14(9-12)17-10-16-13/h1-9H,10H2/b2-1+
Stored Murcko scaffold: n1ccc(cc1)C=Cc2ccc3OCOc3c2

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: 0; 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: 31.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 225.243 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.889; 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 · 1785286