Molecule card · MolClass #49341
24812198
24812198: 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
- 24812198Mitochondrial Fusion · compound_name
- MolClass ID
- 49341
- InChIKey
- MFBJIOCCILCQCM-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C3=C(c1cccc(c1)[N+](=O)[O-])N(C(C)=O)n2c(C)nnc2S3
- Standard InChI
- InChI=1S/C15H13N5O4S/c1-8(21)14-13(11-5-4-6-12(7-11)20(23)24)19(10(3)22)18-9(2)16-17-15(18)25-14/h4-7H,1-3H3
- Stored Murcko scaffold
- n1nc2SC=C([N]n2c1)c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.968
- 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 · 24812198