Molecule card · MolClass #39690
14728957
14728957: 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
- 14728957Mitochondrial Fusion · compound_name
- MolClass ID
- 39690
- InChIKey
- JNJHTPWHLQJHGU-QRDYFNKKSA-N
- Canonical SMILES
- CC1NC(=O)c2cc(cc(c2(OCCC(NC(=O)C(CC(N)=O)NC1(=O))C(=O)NC(CC(=O)O)C(N)=O))I)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C22H26IN7O11/c1-8-19(35)29-14(6-15(24)31)22(38)27-12(21(37)28-13(18(25)34)7-16(32)33)2-3-41-17-10(20(36)26-8)4-9(30(39)40)5-11(17)23/h4-5,8,12-14H,2-3,6-7H2,1H3,(H2,24,31)(H2,25,34)(H,26,36)(H,27,38)(H,28,37)(H,29,35)(H,32,33)/t8-,12-,13?,14-/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
- 14
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 292.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 691.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.906
- 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 · 14728957