Molecule card · MolClass #41901
14727074
14727074: 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
- 14727074Mitochondrial Fusion · compound_name
- MolClass ID
- 41901
- InChIKey
- DZNBNRYHENSPFK-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc(cc1[N+](=O)[O-])Cn2c(C)nc(c2SCC(O)COC)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H24N4O7S/c1-4-7-29-16-6-5-13(8-15(16)21(24)25)9-20-12(2)19-17(22(26)27)18(20)30-11-14(23)10-28-3/h5-6,8,14,23H,4,7,9-11H2,1-3H3
- 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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 168.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3
- 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 · 14727074