Molecule card · MolClass #1818
Propidium iodide
Propidium iodide: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Propidium iodideFlucanozole Synergizer · compound_name
- MolClass ID
- 1818
- InChIKey
- ZDWVWKDAWBGPDN-UHFFFAOYSA-O
- Canonical SMILES
- CC[N+](C)(CC)CCC[n+]3c4cc(N)ccc4(c1ccc(N)cc1c3(c2ccccc2))
- Standard InChI
- InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2[nH+]c3ccccc3c4ccccc42
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.123
- 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 · Propidium iodide