Molecule card · MolClass #3039

121625-58-9

121625-58-9: 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: 3039
InChIKey: AAWMBIUFIQYVAV-UHFFFAOYSA-N
Canonical SMILES: CC2=CC1CCCCC1c3ccccc23
Standard InChI: InChI=1S/C15H18/c1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h4-5,7,9-10,12,14H,2-3,6,8H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)C=CC3CCCCC23

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: 198.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.568; 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 · 121625-58-9