Molecule card · MolClass #26113
14724802
14724802: 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
- 14724802Antifungal Pump Inhibitors · compound_name14724802Mitochondrial Fusion · compound_name
- MolClass ID
- 26113
- InChIKey
- YXMHFHWBMRABDD-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC2(O)(OCCN(CCO)C2(=CC1(=O)))
- Standard InChI
- InChI=1S/C11H15NO4/c1-8-7-11(15)10(6-9(8)14)12(2-4-13)3-5-16-11/h6-7,13,15H,2-5H2,1H3
- Stored Murcko scaffold
- O1CCNC2=C[CH]C=CC12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.737
- 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 · 14724802
Mitochondrial Fusion
Dataset #19 · 14724802