Structure of molecule 1469

Molecule card · MolClass #1469

Betulinic acid

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Betulinic acidFlucanozole Synergizer · compound_name
103165295Liver Toxcicity · compound_name
MolClass ID
1469
InChIKey
QGJZLNKBHJESQX-FZFNOLFKSA-N
Canonical SMILES
CC(=C)C4CCC5(CCC2(C)(C(CCC1C3(C)(CCC(O)C(C)(C)C3(CCC12(C))))C45))(C(=O)O)
Standard InChI
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
Stored Murcko scaffold
C1CCC2C(C1)CCC3C2CCC4C5CCCC5CCC43

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
57.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
456.701 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.407
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 · Betulinic acid

  • Liver Toxcicity

    Dataset #17 · 103165295