Molecule card · MolClass #6970

23452-05-3

23452-05-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6970
InChIKey: LCSDQFNUYFTXMT-UHFFFAOYSA-N
Canonical SMILES: COc2cc(O)c3C(=O)Oc1cc(O)cc(C)c1c3(c2)
Standard InChI: InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
Stored Murcko scaffold: O1[CH]c2ccccc2-c3ccccc13

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.

641-38-3#6578
51640-90-5#7594
6623-66-1#8623
6638-64-8#8645
1197081#16126
24797788#29451
26664643#30526
24840660#33501
22416848#39627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.253 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.982; 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 · 23452-05-3
Ames Categorization
Dataset #6 · 23452-05-3