Molecule card · MolClass #49670
24787965
24787965: 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
- 24787965Mitochondrial Fusion · compound_name
- MolClass ID
- 49670
- InChIKey
- KDRGIKMPAHJJKV-XDJHFCHBSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)C(C#N)=NNc2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H12N4O4/c1-24-14-8-2-11(3-9-14)16(21)15(10-17)19-18-12-4-6-13(7-5-12)20(22)23/h2-9,18H,1H3/b19-15+
- Stored Murcko scaffold
- N(=C[CH]c1ccccc1)Nc2ccccc2
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.
- 24819867#49179
- 24820117#49184
- 24820240#49190
- 24783717#49760
- 17401405#51220
- KM 04879#80517
- KM 06944#80533
- N#CC(=NNc1ccccc1)C(=O)c1ccccc1OC(F)(F)F#150824
- N#CC(=NNc1ccc(F)cc1)C(=O)c1ccccc1#150828
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.832
- 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 · 24787965