Molecule card · MolClass #28839
14725959
14725959: 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
- 14725959Antifungal Pump Inhibitors · compound_name14725959Mitochondrial Fusion · compound_name
- MolClass ID
- 28839
- InChIKey
- WCFKYBKMASJUKU-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CCC3C(=O)N(c1cc(C)on1)C(=O)C3(C2)
- Standard InChI
- InChI=1S/C13H14N2O3/c1-7-3-4-9-10(5-7)13(17)15(12(9)16)11-6-8(2)18-14-11/h3,6,9-10H,4-5H2,1-2H3
- Stored Murcko scaffold
- n1occc1N2[CH]C3CC=CCC3[CH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.951
- 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 · 14725959
Mitochondrial Fusion
Dataset #19 · 14725959