Molecule card · MolClass #27735
852053
852053: 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
- 852053Antifungal Pump Inhibitors · compound_name852053Mitochondrial Fusion · compound_name
- MolClass ID
- 27735
- InChIKey
- VACMFRKPXRQLDK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C3C(C#N)=C(N)OC=2C(=O)C=C(CO)OC=23
- Standard InChI
- InChI=1S/C15H12N2O5/c1-7-2-3-11(20-7)12-9(5-16)15(17)22-13-10(19)4-8(6-18)21-14(12)13/h2-4,12,18H,6,17H2,1H3
- Stored Murcko scaffold
- O1C=CC(c2occc2)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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.332
- 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 · 852053
Mitochondrial Fusion
Dataset #19 · 852053