Molecule card · MolClass #30082
4247388
4247388: 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
- 4247388Antifungal Pump Inhibitors · compound_name4247388Mitochondrial Fusion · compound_name
- MolClass ID
- 30082
- InChIKey
- PSDQNQNJLHZTHK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1OC(=O)C(=C1N2CCOCC2)Cl)c3ccccc3
- Standard InChI
- InChI=1S/C15H15ClN2O4/c16-11-12(18-6-8-21-9-7-18)14(22-15(11)20)17-13(19)10-4-2-1-3-5-10/h1-5,14H,6-9H2,(H,17,19)
- Stored Murcko scaffold
- O1[CH]C=C(N2CCOCC2)C1N[CH]c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.744 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.263
- 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 · 4247388
Mitochondrial Fusion
Dataset #19 · 4247388