Molecule card · MolClass #17578

1982321

1982321: 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: 17578
InChIKey: GXVVYAMCEOAQPH-SXGWCWSVSA-N
Canonical SMILES: COc1cc(ccc1(O))C=C3Oc4ccc2C(C)CC(=O)Oc2c4(C3(=O))
Standard InChI: InChI=1S/C20H14O6/c1-10-7-17(22)26-20-12(10)4-6-14-18(20)19(23)16(25-14)9-11-3-5-13(21)15(8-11)24-2/h3-9,21H,1-2H3/b16-9-
Stored Murcko scaffold: O1[CH]C=Cc2ccc3OC(=Cc4ccccc4)[CH]c3c12

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.

COc1ccc(cc1Br)C=c1oc2ccc3C(C)=CC(=O)Oc3c2c1=O#151542

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.627; 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 · 1982321