Molecule card · MolClass #48821
24830122
24830122: 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
- 24830122Mitochondrial Fusion · compound_name
- MolClass ID
- 48821
- InChIKey
- KHSHMLBXSUKIGM-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C(=NNc1cc2OCCOc2(cc1[N+](=O)[O-]))C(=O)C3)
- Standard InChI
- InChI=1S/C16H17N3O6/c1-16(2)7-11(20)15(12(21)8-16)18-17-9-5-13-14(25-4-3-24-13)6-10(9)19(22)23/h5-6,17H,3-4,7-8H2,1-2H3
- Stored Murcko scaffold
- N(Nc1ccc2OCCOc2c1)=C3[CH]CCC[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.097
- 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 · 24830122