Molecule card · MolClass #17793

3198541

3198541: 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: 17793
InChIKey: BQPPJGMMIYJVBR-GYKJOOKPSA-N
Canonical SMILES: CC(C)=CCCC(C)C1CCC2(C)(C=3CCC4C(C)(C)C(CCC4(C)(C=3(CCC12(C))))OC(C)=O)
Standard InChI: InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,22,24,27-28H,10,12-20H2,1-9H3/t22?,24?,27?,28-,30?,31+,32-/m0/s1
Stored Murcko scaffold: C12=C(CCC3CCCCC13)C4CCCC4CC2

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.

3054266#16826
HMDB01421#24318
CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3#155535
CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3#155610
CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C=3CCC12C#156307

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.755 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.95; 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.

Auto-fluorescence Prediction
Dataset #13 · 3198541