Molecule card · MolClass #39822
14728912
14728912: 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
- 14728912Mitochondrial Fusion · compound_name
- MolClass ID
- 39822
- InChIKey
- UHJMOOKZBRAZMU-NZATWWQASA-N
- Canonical SMILES
- NC(=O)C(CC(=O)O)NC(=O)C2CCOc1c(cc(cc1I)[N+](=O)[O-])C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N2
- Standard InChI
- InChI=1S/C23H27IN6O13/c24-11-6-9(30(41)42)5-10-18(11)43-4-3-13(22(39)28-14(19(25)36)7-17(34)35)27-23(40)15(8-31)29-21(38)12(26-20(10)37)1-2-16(32)33/h5-6,12-15,31H,1-4,7-8H2,(H2,25,36)(H,26,37)(H,27,40)(H,28,39)(H,29,38)(H,32,33)(H,34,35)/t12-,13-,14?,15-/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2[CH]NC[CH]NC[CH]NCCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 306.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 722.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.523
- 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 · 14728912