Molecule card · MolClass #7134

35142-05-3

35142-05-3: 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: 7134
InChIKey: WNMKOPJJPJHXJX-UHFFFAOYSA-N
Canonical SMILES: COc4cccc2c4(ccc3c(cc1OCOc1c23)C(=O)O)
Standard InChI: InChI=1S/C17H12O5/c1-20-13-4-2-3-10-9(13)5-6-11-12(17(18)19)7-14-16(15(10)11)22-8-21-14/h2-7H,8H2,1H3,(H,18,19)
Stored Murcko scaffold: O1c2ccc3ccc4ccccc4c3c2OC1

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.

35142-06-4#3464
38965-71-8#7779
1169-60-4#8152
475-80-9#8177
85272411#29748
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3#155881

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.573; 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 · 35142-05-3
Ames Categorization
Dataset #6 · 35142-05-3