Molecule card · MolClass #51167
17402788
17402788: 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
- 17402788Mitochondrial Fusion · compound_name
- MolClass ID
- 51167
- InChIKey
- RMMPTHXQBCSLEC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1COc2ccc(cc2(N1))NC(=O)N3CCN(CC3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C19H19FN4O3/c20-13-1-4-15(5-2-13)23-7-9-24(10-8-23)19(26)21-14-3-6-17-16(11-14)22-18(25)12-27-17/h1-6,11H,7-10,12H2,(H,21,26)(H,22,25)
- Stored Murcko scaffold
- O1c2ccc(cc2N[CH]C1)N[CH]N3CCN(c4ccccc4)CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.781
- 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 · 17402788