Molecule card · MolClass #38733
24789541
24789541: 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
- 24789541Mitochondrial Fusion · compound_name
- MolClass ID
- 38733
- InChIKey
- XEJOAPYQLZDCBX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1[N+](=O)[O-])Cn2c(C)nc(c2SCC(=O)O)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H14N4O7S/c1-8-15-13(18(23)24)14(26-7-12(19)20)16(8)6-9-3-4-11(25-2)10(5-9)17(21)22/h3-5H,6-7H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1ccn(c1)Cc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 175.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.263
- 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 · 24789541