Molecule card · MolClass #29898
14722857
14722857: 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
- 14722857Antifungal Pump Inhibitors · compound_name14722857Mitochondrial Fusion · compound_name
- MolClass ID
- 29898
- InChIKey
- WECARCQDMIODCT-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(C(=O)NCCN1(C(=O)CCC(=O)O))
- Standard InChI
- InChI=1S/C10H16N2O4/c1-10(2)9(16)11-5-6-12(10)7(13)3-4-8(14)15/h3-6H2,1-2H3,(H,11,16)(H,14,15)
- Stored Murcko scaffold
- [N]1C[CH]NCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.18
- 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 · 14722857
Mitochondrial Fusion
Dataset #19 · 14722857