Molecule card · MolClass #28917
22411630
22411630: 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
- 22411630Antifungal Pump Inhibitors · compound_name22411630Mitochondrial Fusion · compound_name
- MolClass ID
- 28917
- InChIKey
- IVBPGSDWVLIPRO-UHFFFAOYSA-N
- Canonical SMILES
- OC3=CC(=O)C=4C(=O)N(c1ccccc1)C=2CCCCCCC=2C=4(O3)
- Standard InChI
- InChI=1S/C20H19NO4/c22-16-12-17(23)25-19-14-10-6-1-2-7-11-15(14)21(20(24)18(16)19)13-8-4-3-5-9-13/h3-5,8-9,12,23H,1-2,6-7,10-11H2
- Stored Murcko scaffold
- O1C=C[CH]C=2[CH]N(c3ccccc3)C4=C(C12)CCCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.513
- 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 · 22411630
Mitochondrial Fusion
Dataset #19 · 22411630