Molecule card · MolClass #40353
24800754
24800754: 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
- 24800754Mitochondrial Fusion · compound_name
- MolClass ID
- 40353
- InChIKey
- KTRJNUFKTZZECJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn2ncc1ccccc12)c4cc(COc3c(F)cccc3(F))on4
- Standard InChI
- InChI=1S/C21H18F2N4O3/c22-16-6-3-7-17(23)20(16)29-13-15-11-18(26-30-15)21(28)24-9-4-10-27-19-8-2-1-5-14(19)12-25-27/h1-3,5-8,11-12H,4,9-10,13H2,(H,24,28)
- Stored Murcko scaffold
- n1oc(cc1[CH]NCCCn2ncc3ccccc32)COc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.125
- 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 · 24800754