Structure of molecule 3541

Molecule card · MolClass #3541

118-82-1

118-82-1: 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
3541
InChIKey
MDWVSAYEQPLWMX-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)c2cc(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cc(c2(O))C(C)(C)C
Standard InChI
InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
Stored Murcko scaffold
c1ccc(cc1)Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
40.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.66 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.6
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 · 118-82-1

  • Ames Categorization

    Dataset #6 · 118-82-1