Molecule card · MolClass #3328

212-54-4

212-54-4: 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: 3328
InChIKey: WEMRWGUFDIQNDO-UHFFFAOYSA-N
Canonical SMILES: c1ccc4c(c1)ccc3ccc2c5ccccc5(Cc2c34)
Standard InChI: InChI=1S/C21H14/c1-4-8-18-14(5-1)9-10-15-11-12-19-17-7-3-2-6-16(17)13-20(19)21(15)18/h1-12H,13H2
Stored Murcko scaffold: c1ccc2c(c1)ccc3ccc4-c5ccccc5Cc4c32

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: 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: 266.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.438; 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 · 212-54-4
Ames Categorization
Dataset #6 · 212-54-4