Structure of molecule 1708

Molecule card · MolClass #1708

Mycophenolic acid

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

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Mycophenolic acidFlucanozole Synergizer · compound_name
103226686Liver Toxcicity · compound_name
MolClass ID
1708
InChIKey
HPNSFSBZBAHARI-RUDMXATFSA-N
Canonical SMILES
COc1c(C)c2COC(=O)c2(c(O)c1(CC=C(C)CCC(=O)O))
Standard InChI
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
Stored Murcko scaffold
O1[CH]c2ccccc2C1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
93.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
320.338 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.208
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 · Mycophenolic acid

  • Ames Categorization

    Dataset #6 · 24280-93-1

  • BetaCell Transdifferentiation

    Dataset #11 · 804

  • Liver Toxcicity

    Dataset #17 · 103226686