Molecule card · MolClass #6065

35281-34-6

35281-34-6: 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: 6065
InChIKey: ZSZZSGNVFIHJFK-UHFFFAOYSA-N
Canonical SMILES: C1Cc2ccc3cc6CCCc5ccc4cc(C1)c2c3c4c56
Standard InChI: InChI=1S/C22H18/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h7-12H,1-6H2
Stored Murcko scaffold: c1cc2c3c(cc4ccc5c6c(cc1c3c46)CCC5)CCC2

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: 282.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.932; 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 · 35281-34-6