Molecule card · MolClass #5538

17573-23-8

17573-23-8: 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: 5538
InChIKey: PDZWPBIJXRAPEW-UHFFFAOYSA-N
Canonical SMILES: C1C=Cc2c(C1)cc3ccc4cccc5ccc2c3c45
Standard InChI: InChI=1S/C20H14/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h2-3,5-12H,1,4H2
Stored Murcko scaffold: c1cc2ccc3cc4c(C=CCC4)c5ccc(c1)c2c35

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.494; 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 · 17573-23-8
Ames Categorization
Dataset #6 · 17573-23-8