Molecule card · MolClass #51453
14743092
14743092: 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
- 14743092Mitochondrial Fusion · compound_name
- MolClass ID
- 51453
- InChIKey
- PFPHPSQWATWQCI-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(=O)N(Cc1ccco1)C=4N=C(Cc2ccccc2)NC(C3=4)(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C20H14F6N4O3/c21-19(22,23)18(20(24,25)26)14-15(27-13(29-18)9-11-5-2-1-3-6-11)30(17(32)28-16(14)31)10-12-7-4-8-33-12/h1-8H,9-10H2,(H,27,29)(H,28,31,32)
- Stored Murcko scaffold
- N1=C(NCC=2[CH]N[CH]N(C12)Cc3occc3)Cc4ccccc4
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
- 6
- 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
- 86.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.266
- 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 · 14743092