Molecule card · MolClass #2848

53737-95-4

53737-95-4: 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: 2848
InChIKey: TVFYAQBFGOGUPY-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)OC2OC=CC23
Standard InChI: InChI=1S/C10H8O2/c1-2-4-9-7(3-1)8-5-6-11-10(8)12-9/h1-6,8,10H
Stored Murcko scaffold: O1C=CC2c3ccccc3OC12

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.

135105-89-4#3734

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 18.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 160.17 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.126; 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 · 53737-95-4