Molecule card · MolClass #42980
17403572
17403572: 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
- 17403572Mitochondrial Fusion · compound_name
- MolClass ID
- 42980
- InChIKey
- WPNBEFVLUHAOOQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC=1CC(O)(N(N=1)C(=O)C(=O)Nc2ccc(cc2)OC)C(F)(F)F
- Standard InChI
- InChI=1S/C15H16F3N3O4/c1-3-9-8-14(24,15(16,17)18)21(20-9)13(23)12(22)19-10-4-6-11(25-2)7-5-10/h4-7,24H,3,8H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- N1=CCCN1[CH][CH]Nc2ccccc2
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.487
- 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 · 17403572