Molecule card · MolClass #27832
855722
855722: 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
- 855722Antifungal Pump Inhibitors · compound_name855722Mitochondrial Fusion · compound_name
- MolClass ID
- 27832
- InChIKey
- QQOBRRFOVWGIMD-OJAKKHQRSA-N
- Canonical SMILES
- CC(=O)OCC1OC(C(OC(C)=O)C1(OC(C)=O))N2N=CC(=O)NC2(=O)
- Standard InChI
- InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1
- Stored Murcko scaffold
- N1=C[CH]N[CH]N1C2OCCC2
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.586
- 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 · 855722
Mitochondrial Fusion
Dataset #19 · 855722