Molecule card · MolClass #27970
4243371
4243371: 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
- 4243371Antifungal Pump Inhibitors · compound_name4243371Mitochondrial Fusion · compound_name
- MolClass ID
- 27970
- InChIKey
- IBSHRNDMGHASAQ-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]1(CCOCC1)CCN2C(=O)C3CC=C(CC3(C2(=O)))Cl
- Standard InChI
- InChI=1S/C15H22ClN2O3/c1-18(6-8-21-9-7-18)5-4-17-14(19)12-3-2-11(16)10-13(12)15(17)20/h2,12-13H,3-10H2,1H3/q+1
- Stored Murcko scaffold
- O1CC[NH+](CC1)CCN2[CH]C3CC=CCC3[CH]2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.8 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.873
- 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 · 4243371
Mitochondrial Fusion
Dataset #19 · 4243371