Molecule card · MolClass #37306
24832116
24832116: 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
- 24832116Mitochondrial Fusion · compound_name
- MolClass ID
- 37306
- InChIKey
- TYUBQQZNYXUYFD-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=CC(=CN3(CC1=CC(=O)N2C=CSC2(=N1)))C(F)(F)F
- Standard InChI
- InChI=1S/C13H8F3N3O2S/c14-13(15,16)8-1-2-10(20)18(6-8)7-9-5-11(21)19-3-4-22-12(19)17-9/h1-6H,7H2
- Stored Murcko scaffold
- N1=C2SC=CN2[CH]C=C1CN3C=CC=C[CH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.816
- 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 · 24832116