Molecule card · MolClass #44544
24788630
24788630: 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
- 24788630Mitochondrial Fusion · compound_name
- MolClass ID
- 44544
- InChIKey
- FLYPPPCAUBFRPF-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)NC(=O)Cn2ccc(n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H13N5O4/c1-9(19)14-10-2-4-11(5-3-10)15-13(20)8-17-7-6-12(16-17)18(21)22/h2-7H,8H2,1H3,(H,14,19)(H,15,20)
- Stored Murcko scaffold
- n1cccn1C[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.806
- 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 · 24788630