Molecule card · MolClass #30231
858096
858096: 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
- 858096Antifungal Pump Inhibitors · compound_name858096Mitochondrial Fusion · compound_name
- MolClass ID
- 30231
- InChIKey
- XBHWNHNMFBCEOZ-FYJGNVAPSA-N
- Canonical SMILES
- CCC(=Nc1ccc(N)cc1)C=2C(=O)CC(C)(C)C(C(=O)OC)C=2(O)
- Standard InChI
- InChI=1S/C19H24N2O4/c1-5-13(21-12-8-6-11(20)7-9-12)15-14(22)10-19(2,3)16(17(15)23)18(24)25-4/h6-9,16,23H,5,10,20H2,1-4H3/b21-13+
- Stored Murcko scaffold
- N(=CC1=CCCC[CH]1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.096
- 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 · 858096
Mitochondrial Fusion
Dataset #19 · 858096