Molecule card · MolClass #30752
24829383
24829383: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24829383Antifungal Pump Inhibitors · compound_name24829383Mitochondrial Fusion · compound_name
- MolClass ID
- 30752
- InChIKey
- UTSZJPRBZILMPP-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)P(c1n(C)cc[n+]1(C))N(CC)CC
- Standard InChI
- InChI=1S/C13H28N4P/c1-7-16(8-2)18(17(9-3)10-4)13-14(5)11-12-15(13)6/h11-12H,7-10H2,1-6H3/q+1
- Stored Murcko scaffold
- c1c[nH+]c[nH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.241
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24829383
Mitochondrial Fusion
Dataset #19 · 24829383