Molecule card · MolClass #31241
4243311
4243311: 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
- 4243311Antifungal Pump Inhibitors · compound_name4243311Mitochondrial Fusion · compound_name
- MolClass ID
- 31241
- InChIKey
- FSPOHZKCHRMKLF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=CN(NC(=O)C1CCCO1)C(=O)c3ccccc23
- Standard InChI
- InChI=1S/C16H16N2O5/c1-22-16(21)12-9-18(17-14(19)13-7-4-8-23-13)15(20)11-6-3-2-5-10(11)12/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,17,19)
- Stored Murcko scaffold
- O1CCCC1[CH]NN2C=Cc3ccccc3[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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.701
- 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 · 4243311
Mitochondrial Fusion
Dataset #19 · 4243311