Molecule card · MolClass #5405

552-30-7

552-30-7: 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: 5405
InChIKey: SRPWOOOHEPICQU-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1ccc2C(=O)OC(=O)c2(c1)
Standard InChI: InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)
Stored Murcko scaffold: o1cc2ccccc2c1

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.

117-08-8#2505
632-79-1#3101
17369-59-4#3531
85-44-9#4739
5466-84-2#7671
17369-59-4#8440

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 192.125 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.138; 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 · 552-30-7
Ames Categorization
Dataset #6 · 552-30-7