Molecule card · MolClass #40449
24817650
24817650: 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
- 24817650Mitochondrial Fusion · compound_name
- MolClass ID
- 40449
- InChIKey
- KXJOBJRRNMJBIW-RVDMUPIBSA-N
- Canonical SMILES
- O=C1OC(c2ccccc12)C(=CNCc3ccccc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H14N2O4/c20-17-14-9-5-4-8-13(14)16(23-17)15(19(21)22)11-18-10-12-6-2-1-3-7-12/h1-9,11,16,18H,10H2/b15-11+
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1C=CNCc3ccccc3
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
- 3
- 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
- 81.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.438
- 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 · 24817650