Molecule card · MolClass #47929
24790237
24790237: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24790237Mitochondrial Fusion · compound_name
- MolClass ID
- 47929
- InChIKey
- NVRQCSAIOZHSQA-UHFFFAOYSA-N
- Canonical SMILES
- CCC(OC(C)=O)c1cc2OCCOc2(cc1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C13H15NO6/c1-3-11(20-8(2)15)9-6-12-13(19-5-4-18-12)7-10(9)14(16)17/h6-7,11H,3-5H2,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2OCC1
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.
- guanoxan#1252
- 3213072#11721
- 3214228#11729
- 1204217#16711
- 24827490#43552
- 17516602#47602
- N#CC1COc2ccccc2O1#154604
- Cl.NC(=N)NC(=N)Nc1ccc2OCCOc2c1#154807
- NNC(=S)Nc1ccc2OCCOc2c1#154822
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.079
- 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.
Mitochondrial Fusion
Dataset #19 · 24790237