Molecule card · MolClass #27435
14736563
14736563: 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
- 14736563Antifungal Pump Inhibitors · compound_name14736563Mitochondrial Fusion · compound_name
- MolClass ID
- 27435
- InChIKey
- FFLPSDIPYVNBRC-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC(=O)C2=C(N)OC=1C(=O)C=C(CO)OC=1C2c3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C19H17ClFNO7/c1-26-5-6-27-19(25)15-14(13-10(20)3-2-4-11(13)21)17-16(29-18(15)22)12(24)7-9(8-23)28-17/h2-4,7,14,23H,5-6,8,22H2,1H3
- Stored Murcko scaffold
- O1C=CC(c2ccccc2)C=3OC=C[CH]C13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.793 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.97
- 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 · 14736563
Mitochondrial Fusion
Dataset #19 · 14736563