Molecule card · MolClass #3237

32828-84-5

32828-84-5: 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: 3237
InChIKey: GFBDGCLMYOEFQI-UHFFFAOYSA-N
Canonical SMILES: CN(C)C1Cc3cccc2cccc(C1)c23
Standard InChI: InChI=1S/C15H17N/c1-16(2)14-9-12-7-3-5-11-6-4-8-13(10-14)15(11)12/h3-8,14H,9-10H2,1-2H3
Stored Murcko scaffold: c1cc2cccc3c2c(c1)CCC3

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.

33448-26-9#6396

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 211.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.08; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 32828-84-5
Ames Categorization
Dataset #6 · 32828-84-5