Molecule card · MolClass #6111

99520-64-6

99520-64-6: 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: 6111
InChIKey: ZGTMVVHARLTSAW-UHFFFAOYSA-N
Canonical SMILES: c1ccc2c(c1)c3ccc4C7OC7(c6cccc5cc2c3c4c56)
Standard InChI: InChI=1S/C22H12O/c1-2-6-13-12(5-1)14-8-9-16-20-18-11(10-17(13)19(14)20)4-3-7-15(18)21-22(16)23-21/h1-10,21-22H
Stored Murcko scaffold: O1C2c3cccc4cc5-c6ccccc6-c7ccc(c(c75)c43)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: 292.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.804; 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 · 99520-64-6
Ames Categorization
Dataset #6 · 99520-64-6