Molecule card · MolClass #51810
14727426
14727426: 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
- 14727426Mitochondrial Fusion · compound_name
- MolClass ID
- 51810
- InChIKey
- KKWBALVHTAINIA-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C3=Cc2ccccc2Sc4cc(F)ccc34
- Standard InChI
- InChI=1S/C19H19FN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-13-15(20)6-7-16(17)19/h2-7,12-13H,8-11H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2C=C(c3ccccc13)N4CCNCC4
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.
- 14727887#51797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.865
- 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 · 14727426