Structure of molecule 1530

Molecule card · MolClass #1530

Cholecalciferol

Cholecalciferol: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
CholecalciferolFlucanozole Synergizer · compound_name
103279849Liver Toxcicity · compound_name
MolClass ID
1530
InChIKey
QYSXJUFSXHHAJI-YRZJJWOYSA-N
Canonical SMILES
CC(C)CCCC(C)C1CCC2C(CCCC12(C))=CC=C3CC(O)CCC3(=C)
Standard InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
Stored Murcko scaffold
C(C=C1CCCC2CCCC12)=C3[CH]CCCC3

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
20.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.639 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.896
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Cholecalciferol

  • Ames Categorization

    Dataset #6 · 67-97-0

  • Liver Toxcicity

    Dataset #17 · 103279849