Molecule card · MolClass #6011

133740-20-2

133740-20-2: 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: 6011
InChIKey: VOYHBEQAOUCNID-UHFFFAOYSA-N
Canonical SMILES: COc1cc(O)c2c(O)c3C(=O)OC(C)=Cc3(c(OC)c2(c1))
Standard InChI: InChI=1S/C16H14O6/c1-7-4-9-13(16(19)22-7)14(18)12-10(15(9)21-3)5-8(20-2)6-11(12)17/h4-6,17-18H,1-3H3
Stored Murcko scaffold: O1C=Cc2cc3ccccc3cc2[CH]1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.606; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 133740-20-2