Molecule card · MolClass #52471
850414
850414: 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
- 850414Mitochondrial Fusion · compound_name
- MolClass ID
- 52471
- InChIKey
- JKZHOWWEERFJKQ-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)c2cnn3c(cc(nc23)c4ccc5OCOc5(c4))C(F)(F)F
- Standard InChI
- InChI=1S/C20H18F3N5O3/c1-26-4-6-27(7-5-26)19(29)13-10-24-28-17(20(21,22)23)9-14(25-18(13)28)12-2-3-15-16(8-12)31-11-30-15/h2-3,8-10H,4-7,11H2,1H3
- Stored Murcko scaffold
- n1cc([CH]N2CCNCC2)c3nc(ccn13)-c4ccc5OCOc5c4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.179
- 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 · 850414