Molecule card · MolClass #33380
4244227
4244227: 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
- 4244227Antifungal Pump Inhibitors · compound_name4244227Mitochondrial Fusion · compound_name
- MolClass ID
- 33380
- InChIKey
- MMXNHQPUXNQFSE-ATVHPVEESA-N
- Canonical SMILES
- O=C3CC(CC(=O)C3(=CNCC2NCCc1ccccc12))c4ccco4
- Standard InChI
- InChI=1S/C21H22N2O3/c24-19-10-15(21-6-3-9-26-21)11-20(25)17(19)12-22-13-18-16-5-2-1-4-14(16)7-8-23-18/h1-6,9,12,15,18,22-23H,7-8,10-11,13H2/b17-12-
- Stored Murcko scaffold
- o1cccc1C2C[CH]C(=CNCC3NCCc4ccccc43)[CH]C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2
- 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 · 4244227
Mitochondrial Fusion
Dataset #19 · 4244227