Molecule card · MolClass #45210
22405247
22405247: 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
- 22405247Mitochondrial Fusion · compound_name
- MolClass ID
- 45210
- InChIKey
- QHVIQHMDXQBYST-UHFFFAOYSA-N
- Canonical SMILES
- CCn1cc(c(n1)C(=O)NC(Nc2c(C)cc(C)cc2[N+](=O)[O-])=S)Br
- Standard InChI
- InChI=1S/C15H16BrN5O3S/c1-4-20-7-10(16)13(19-20)14(22)18-15(25)17-12-9(3)5-8(2)6-11(12)21(23)24/h5-7H,4H2,1-3H3,(H2,17,18,22,25)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]N[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.
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
- 134.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.527
- 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 · 22405247