Molecule card · MolClass #29554
4245746
4245746: 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
- 4245746Antifungal Pump Inhibitors · compound_name4245746Mitochondrial Fusion · compound_name
- MolClass ID
- 29554
- InChIKey
- NAYYOQYNRDLMCZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3C(=O)N(C)C1(C)(CC3(c2cc(ccc2(O1))OC))
- Standard InChI
- InChI=1S/C17H21NO5/c1-5-22-16(20)14-12-9-17(2,18(3)15(14)19)23-13-7-6-10(21-4)8-11(12)13/h6-8,12,14H,5,9H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH]CC2c3ccccc3OC1C2
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.
- 2068282#18373
- CCN(CC)C(=O)C1C2CC(C)(Oc3ccccc23)N(CCO)C1=O#151304
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.685
- 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 · 4245746
Mitochondrial Fusion
Dataset #19 · 4245746