Molecule card · MolClass #52248
3715455
3715455: 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
- 3715455Mitochondrial Fusion · compound_name
- MolClass ID
- 52248
- InChIKey
- HUTOKBCXOXAXPD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c4ccccc4(oc1C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F)
- Standard InChI
- InChI=1S/C20H18F3N3O2/c1-13-15-4-2-3-5-16(15)28-18(13)19(27)26-10-8-25(9-11-26)17-7-6-14(12-24-17)20(21,22)23/h2-7,12H,8-11H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]c3oc4ccccc4c3)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.138
- 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 · 3715455