Molecule card · MolClass #40816
24826612
24826612: 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
- 24826612Mitochondrial Fusion · compound_name
- MolClass ID
- 40816
- InChIKey
- UKKDGQPNVLHJCB-UHFFFAOYSA-N
- Canonical SMILES
- Nn1c(nnc1SCc3cc(cc2COCOc23)[N+](=O)[O-])c4cccnc4
- Standard InChI
- InChI=1S/C16H14N6O4S/c17-21-15(10-2-1-3-18-6-10)19-20-16(21)27-8-12-5-13(22(23)24)4-11-7-25-9-26-14(11)12/h1-6H,7-9,17H2
- Stored Murcko scaffold
- n1nc([nH]c1SCc2cccc3c2OCOC3)-c4cnccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 156.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.752
- 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 · 24826612