Molecule card · MolClass #4257

129812-24-4

129812-24-4: 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: 4257
InChIKey: CBRSQTHEDKOXCT-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=O)Oc2cc3OC4(C)(OOC4(C)(c3(cc12)))
Standard InChI: InChI=1S/C14H12O5/c1-7-4-12(15)16-10-6-11-9(5-8(7)10)13(2)14(3,17-11)19-18-13/h4-6H,1-3H3
Stored Murcko scaffold: O1OC2c3cc4C=C[CH]Oc4cc3OC12

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 · 129812-24-4