Molecule card · MolClass #52103
4255653
4255653: 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
- 4255653Mitochondrial Fusion · compound_name
- MolClass ID
- 52103
- InChIKey
- AVXCTAKHTFWYNB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4cc(C(F)F)n5ncc(C(=O)N2CCN3CCCC3(C2))c5(n4)
- Standard InChI
- InChI=1S/C22H23F2N5O/c1-14-4-6-15(7-5-14)18-11-19(20(23)24)29-21(26-18)17(12-25-29)22(30)28-10-9-27-8-2-3-16(27)13-28/h4-7,11-12,16,20H,2-3,8-10,13H2,1H3
- Stored Murcko scaffold
- n1cc([CH]N2CCN3CCCC3C2)c4nc(ccn14)-c5ccccc5
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
- 53.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.348
- 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 · 4255653