Structure of molecule 1612

Molecule card · MolClass #1612

Tocopherol (R,S)

Tocopherol (R,S): 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
Tocopherol (R,S)Flucanozole Synergizer · compound_name
103166767Liver Toxcicity · compound_name
MolClass ID
1612
InChIKey
GVJHHUAWPYXKBD-IEOSBIPESA-N
Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCc2c(C)c(O)c(C)c(C)c2(O1))
Standard InChI
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
Stored Murcko scaffold
O1c2ccccc2CCC1

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
12
CDK 2.12 · 2026-08-19
Topological polar surface area
29.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.707 g/mol
CDK 2.12 · 2026-08-19
XLogP
11.431
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 · Tocopherol (R,S)

  • BetaCell Transdifferentiation

    Dataset #11 · 1000243

  • Liver Toxcicity

    Dataset #17 · 103166767