Molecule card · MolClass #13671

1922801

1922801: 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: 13671
InChIKey: NREKQQJAYSTICF-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(C)OC(C1)c2ccc(cc2)OCC(O)CN3CCCCC3
Standard InChI: InChI=1S/C21H31NO3/c1-16-12-17(2)25-21(13-16)18-6-8-20(9-7-18)24-15-19(23)14-22-10-4-3-5-11-22/h6-9,12,17,19,21,23H,3-5,10-11,13-15H2,1-2H3
Stored Murcko scaffold: O(c1ccc(cc1)C2OCC=CC2)CCCN3CCCCC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.525; 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 · 1922801