Molecule card · MolClass #49914
22412431
22412431: 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
- 22412431Mitochondrial Fusion · compound_name
- MolClass ID
- 49914
- InChIKey
- DPBGOHFPUVYOPM-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCC(CC1)Oc2ccccc2Sc3ccccc3C(F)(F)F
- Standard InChI
- InChI=1S/C19H20F3NOS/c1-23-12-10-14(11-13-23)24-16-7-3-5-9-18(16)25-17-8-4-2-6-15(17)19(20,21)22/h2-9,14H,10-13H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1Sc2ccccc2)C3CCNCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.453
- 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 · 22412431