Molecule card · MolClass #3552

81760-45-4

81760-45-4: 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: 3552
InChIKey: UMZARYXKQBKPOL-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC3(O)(CC24(CCC1c5ccoc5(C=CC1(C)C4(CCC3(C2)))))
Standard InChI: InChI=1S/C36H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)40-27-36(38)26-35-23-19-30-29-21-24-39-31(29)20-22-34(30,2)32(35)18-17-28(36)25-35/h20-22,24,28,30,32,38H,3-19,23,25-27H2,1-2H3
Stored Murcko scaffold: o1ccc2c1C=CC3C2CCC45CCC(CCC34)C5

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.

3076270#12024

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 11.85; 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 · 81760-45-4