Molecule card · MolClass #27531
22414279
22414279: 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
- 22414279Antifungal Pump Inhibitors · compound_name22414279Mitochondrial Fusion · compound_name
- MolClass ID
- 27531
- InChIKey
- FLZRLANFOVSNIF-UHFFFAOYSA-N
- Canonical SMILES
- CCC2(C)(OC(=O)NN(c1ccc(C)cc1)C2(C)(O))
- Standard InChI
- InChI=1S/C14H20N2O3/c1-5-13(3)14(4,18)16(15-12(17)19-13)11-8-6-10(2)7-9-11/h6-9,18H,5H2,1-4H3,(H,15,17)
- Stored Murcko scaffold
- O1[CH]NN(c2ccccc2)CC1
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
- 5
- 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
- 61.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.23
- 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 · 22414279
Mitochondrial Fusion
Dataset #19 · 22414279