Molecule card · MolClass #47784
17412764
17412764: 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
- 17412764Mitochondrial Fusion · compound_name
- MolClass ID
- 47784
- InChIKey
- FBZBPTAIJMWJJO-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)NN=C1c2ccc(c(c2)[N+](=O)[O-])N(C)C
- Standard InChI
- InChI=1S/C13H16N4O3/c1-8-6-12(18)14-15-13(8)9-4-5-10(16(2)3)11(7-9)17(19)20/h4-5,7-8H,6H2,1-3H3,(H,14,18)
- Stored Murcko scaffold
- N=1N[CH]CCC1c2ccccc2
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.
- LOPAC 00139#922
- 1914355#12617
- 103294383#25319
- CCCCCc1ccc(cc1)C1CCC(=O)NN=1#152541
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
- 87.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.302
- 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 · 17412764