Molecule card · MolClass #12817

1167585

1167585: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12817
InChIKey: ADGBENJAAOINKA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3OCC(CN2CCCCC2)O3
Standard InChI: InChI=1S/C16H23NO3/c1-18-14-7-5-13(6-8-14)16-19-12-15(20-16)11-17-9-3-2-4-10-17/h5-8,15-16H,2-4,9-12H2,1H3
Stored Murcko scaffold: O1CC(OC1c2ccccc2)CN3CCCCC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.835; 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 · 1167585