Molecule card · MolClass #2703

102694-32-6

102694-32-6: 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: 2703
InChIKey: OXZKROMWFXHLSV-UHFFFAOYSA-N
Canonical SMILES: Oc4ccc5c2ccc(O)c3C(=O)C1OC1C(c23)C6(O)(C=CC(=O)c4c56)
Standard InChI: InChI=1S/C20H12O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-6,16,18-19,21-22,25H
Stored Murcko scaffold: O1C2[CH]c3cccc4-c5cccc6[CH]C=CC(c65)C(c34)C12

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.994; 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.

Toxicity Benchmark
Dataset #5 · 102694-32-6