Molecule card · MolClass #51068
17409462
17409462: 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
- 17409462Mitochondrial Fusion · compound_name
- MolClass ID
- 51068
- InChIKey
- DGLAWAKKMLEAPT-UHFFFAOYSA-N
- Canonical SMILES
- OC(CN1CCN(CC1)c2ccccc2(F))CSc3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C19H21Cl2FN2OS/c20-15-4-3-5-16(21)19(15)26-13-14(25)12-23-8-10-24(11-9-23)18-7-2-1-6-17(18)22/h1-7,14,25H,8-13H2
- Stored Murcko scaffold
- S(c1ccccc1)CCCN2CCN(c3ccccc3)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.216
- 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 · 17409462