Molecule card · MolClass #13707

1923094

1923094: 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: 13707
InChIKey: BPOJTSJPTIZJSW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2C(=O)c3ccccc3(C(=O)C=2(Cc1ccc(C)cc1))
Standard InChI: InChI=1S/C21H18O4/c1-3-25-21(24)18-17(12-14-10-8-13(2)9-11-14)19(22)15-6-4-5-7-16(15)20(18)23/h4-11H,3,12H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccc3ccccc3c2

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.

1615764#13705
1923093#13706

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.782; 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 · 1923094