Molecule card · MolClass #42986
24822699
24822699: 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
- 24822699Mitochondrial Fusion · compound_name
- MolClass ID
- 42986
- InChIKey
- AKSKXIPCXZEKMF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cn1)Nc2ccc(cc2[N+](=O)[O-])N3C(=O)CCC3(=O)
- Standard InChI
- InChI=1S/C16H14N4O5/c1-25-14-5-2-10(9-17-14)18-12-4-3-11(8-13(12)20(23)24)19-15(21)6-7-16(19)22/h2-5,8-9,18H,6-7H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)Nc2ccc(cc2)N3[CH]CC[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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.091
- 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 · 24822699