Structure of molecule 1945

Molecule card · MolClass #1945

Alprostadil

Alprostadil: 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
AlprostadilFlucanozole Synergizer · compound_name
103171219Liver Toxcicity · compound_name
MolClass ID
1945
InChIKey
GMVPRGQOIOIIMI-DWKJAMRDSA-N
Canonical SMILES
CCCCCC(O)C=CC1C(O)CC(=O)C1(CCCCCCC(=O)O)
Standard InChI
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
Stored Murcko scaffold
[CH]1CCCC1

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
94.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.482 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.306
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 · Alprostadil

  • BetaCell Transdifferentiation

    Dataset #11 · 220

  • Liver Toxcicity

    Dataset #17 · 103171219