Molecule card · MolClass #31846
4243405
4243405: 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
- 4243405Antifungal Pump Inhibitors · compound_name4243405Mitochondrial Fusion · compound_name
- MolClass ID
- 31846
- InChIKey
- PXLFMPBJYQYCIZ-SILNSSARSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)N=C3C(=O)C(O)=C3(c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C19H22N2O4/c1-3-25-19(24)21-10-8-14(9-11-21)20-16-15(17(22)18(16)23)13-6-4-12(2)5-7-13/h4-7,14,22H,3,8-11H2,1-2H3/b20-16-
- Stored Murcko scaffold
- [N]1CCC(N=C2[CH]C=C2c3ccccc3)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.196
- 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 · 4243405
Mitochondrial Fusion
Dataset #19 · 4243405