Molecule card · MolClass #18242

1948078

1948078: 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: 18242
InChIKey: HSIYLDWIPXVHGE-NBVRZTHBSA-N
Canonical SMILES: COc1ccc(cc1(OC))C2=CC(C(=O)O2)=C4OC(=O)c3ccccc34
Standard InChI: InChI=1S/C20H14O6/c1-23-15-8-7-11(9-17(15)24-2)16-10-14(20(22)25-16)18-12-5-3-4-6-13(12)19(21)26-18/h3-10H,1-2H3/b18-14+
Stored Murcko scaffold: O1[CH]C(C=C1c2ccccc2)=C3O[CH]c4ccccc43

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.864; 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.

Auto-fluorescence Prediction
Dataset #13 · 1948078