Molecule card · MolClass #44149
4241438
4241438: 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
- 4241438Mitochondrial Fusion · compound_name
- MolClass ID
- 44149
- InChIKey
- YYKDXDPLSANFHX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC3(C(=O)NC2=C3(C(=O)NC(=O)N2(Cc1ccco1)))C(F)(F)F)C4CC4
- Standard InChI
- InChI=1S/C16H13F3N4O5/c17-16(18,19)15(22-11(24)7-3-4-7)9-10(20-13(15)26)23(14(27)21-12(9)25)6-8-2-1-5-28-8/h1-2,5,7H,3-4,6H2,(H,20,26)(H,22,24)(H,21,25,27)
- Stored Murcko scaffold
- o1cccc1CN2[CH]N[CH]C3=C2N[CH]C3N[CH]C4CC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.251
- 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 · 4241438