Molecule card · MolClass #13589

1921935

1921935: 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: 13589
InChIKey: BFFBPERRCRNQIZ-UHFFFAOYSA-N
Canonical SMILES: COc2cc3OC(=O)CC(C)c3(cc2(OCC(O)CN1CCOCC1))
Standard InChI: InChI=1S/C18H23NO6/c1-12-7-18(21)25-15-9-16(22-2)17(8-14(12)15)24-11-13(20)10-19-3-5-23-6-4-19/h7-9,13,20H,3-6,10-11H2,1-2H3
Stored Murcko scaffold: O1[CH]C=Cc2cc(OCCCN3CCOCC3)ccc12

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: 4; 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: 68.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.337; 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 · 1921935