Molecule card · MolClass #47338
17504527
17504527: 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
- 17504527Mitochondrial Fusion · compound_name
- MolClass ID
- 47338
- InChIKey
- CCBAQQBNNVZHPG-RBCZPYDQSA-N
- Canonical SMILES
- N=C2N(C(=O)C(=Cc1ccccc1(F))S2)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C16H10F2N2OS/c17-11-5-7-12(8-6-11)20-15(21)14(22-16(20)19)9-10-3-1-2-4-13(10)18/h1-9,19H/b14-9-,19-16?
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)c3ccccc3
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.
- 1922516#13641
- 24802832#49445
- 24802318#49458
- Oc1cccc(c1)N1C(=S)SC(=Cc2ccccc2Cl)C1=O#152265
- Cc1ccccc1C=C1SC(=O)N(C1=O)c1ccccc1#152355
- COc1ccc(Br)cc1C=C1SC(=O)N(C1=O)c1ccccc1#152563
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.907
- 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 · 17504527