Molecule card · MolClass #33183
14725973
14725973: 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
- 14725973Antifungal Pump Inhibitors · compound_name14725973Mitochondrial Fusion · compound_name
- MolClass ID
- 33183
- InChIKey
- MFNMAMXSYIZSGS-UHFFFAOYSA-N
- Canonical SMILES
- CCCC1C(C#N)=C(N)OC=2c3ccccc3(OC(=O)C1=2)
- Standard InChI
- InChI=1S/C16H14N2O3/c1-2-5-9-11(8-17)15(18)21-14-10-6-3-4-7-12(10)20-16(19)13(9)14/h3-4,6-7,9H,2,5,18H2,1H3
- Stored Murcko scaffold
- O1C=CCC=2[CH]Oc3ccccc3C12
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.
- 14725246#38955
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.828
- 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 · 14725973
Mitochondrial Fusion
Dataset #19 · 14725973