Molecule card · MolClass #41006
14727997
14727997: 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
- 14727997Mitochondrial Fusion · compound_name
- MolClass ID
- 41006
- InChIKey
- KPYMUIGOLOGEBW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cc(ncn1)N2CCOCC2)NC3(Oc4ccccc4(O3))C(F)(F)F
- Standard InChI
- InChI=1S/C17H16F3N5O4/c18-16(19,20)17(28-11-3-1-2-4-12(11)29-17)24-15(26)23-13-9-14(22-10-21-13)25-5-7-27-8-6-25/h1-4,9-10H,5-8H2,(H2,21,22,23,24,26)
- Stored Murcko scaffold
- n1cnc(cc1N[CH]NC2Oc3ccccc3O2)N4CCOCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.902
- 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 · 14727997