Molecule card · MolClass #47692
861936
861936: 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
- 861936Mitochondrial Fusion · compound_name
- MolClass ID
- 47692
- InChIKey
- TXDFOUIIROWEGL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC3(C(=O)NC2=C3(C(=O)NC(=O)N2(Cc1ccco1)))C(F)(F)F)C4CCCCC4
- Standard InChI
- InChI=1S/C19H19F3N4O5/c20-19(21,22)18(25-14(27)10-5-2-1-3-6-10)12-13(23-16(18)29)26(17(30)24-15(12)28)9-11-7-4-8-31-11/h4,7-8,10H,1-3,5-6,9H2,(H,23,29)(H,25,27)(H,24,28,30)
- Stored Murcko scaffold
- o1cccc1CN2[CH]N[CH]C3=C2N[CH]C3N[CH]C4CCCCC4
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
- 440.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.958
- 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 · 861936