Molecule card · MolClass #49823
24781438
24781438: 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
- 24781438Mitochondrial Fusion · compound_name
- MolClass ID
- 49823
- InChIKey
- JACCJEJIJCZTAM-PXNMLYILSA-N
- Canonical SMILES
- Cc2ccccc2(NCC(=O)NN=Cc1ccc([N+](=O)[O-])s1)
- Standard InChI
- InChI=1S/C14H14N4O3S/c1-10-4-2-3-5-12(10)15-9-13(19)17-16-8-11-6-7-14(22-11)18(20)21/h2-8,15H,9H2,1H3,(H,17,19)/b16-8-
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]CNc2ccccc2
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
- 4
- 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
- 124.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.582
- 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 · 24781438