Molecule card · MolClass #6560

129833-00-7

129833-00-7: 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: 6560
InChIKey: QFWVQCKZVVGDJS-UHFFFAOYSA-N
Canonical SMILES: CC4=CC(=O)Oc3c4(ccc1c3(OC2(C)(OOC12(C))))
Standard InChI: InChI=1S/C14H12O5/c1-7-6-10(15)16-11-8(7)4-5-9-12(11)17-14(3)13(9,2)18-19-14/h4-6H,1-3H3
Stored Murcko scaffold: O1OC2c3ccc4C=C[CH]Oc4c3OC12

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.243 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.299; 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 · 129833-00-7