Molecule card · MolClass #16826

3054266

3054266: 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: 16826
InChIKey: CAHGCLMLTWQZNJ-KRFWOLAUSA-N
Canonical SMILES: CC(C)=CCCC(C)C1CCC2(C)(C=3CCC4C(C)(C)C(O)CCC4(C)(C=3(CCC12(C))))
Standard InChI: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22?,25?,26?,28?,29-,30+/m1/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.

3198541#17793
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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.719 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.21; 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 · 3054266