Molecule card · MolClass #6061

37574-47-3

37574-47-3: 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: 6061
InChIKey: XGZQLNASOQVQTD-UHFFFAOYSA-N
Canonical SMILES: c1ccc2c(c1)cc3C6OC6(c5cccc4ccc2c3c45)
Standard InChI: InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H
Stored Murcko scaffold: O1C2c3cccc4ccc5c6ccccc6cc(c5c43)C12

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: 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: 12.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.212; 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 · 37574-47-3
Ames Categorization
Dataset #6 · 37574-47-3