Molecule card · MolClass #50206
22402938
22402938: 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
- 22402938Mitochondrial Fusion · compound_name
- MolClass ID
- 50206
- InChIKey
- XLFWBKNZABMPCW-UHFFFAOYSA-N
- Canonical SMILES
- CC(OC(=O)c2ccccc2(Nc1ccc(cc1)SC(F)F))C(N)=O
- Standard InChI
- InChI=1S/C17H16F2N2O3S/c1-10(15(20)22)24-16(23)13-4-2-3-5-14(13)21-11-6-8-12(9-7-11)25-17(18)19/h2-10,17,21H,1H3,(H2,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)Nc2ccccc2
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.
- LOPAC 00228#22
- LOPAC 00042#392
- LOPAC 01048#660
- Diclofenac sodium#1400
- Mefenamic acid#1542
- Flufenamic acid#1560
- Tolfenamic acid#1579
- Aceclofenac#1678
- 101-54-2#2434
- 101-67-7#2581
- 101-72-4#2977
- 64808-48-6#3156
- 101-18-8#3477
- 156-10-5#4055
- 101-70-2#4097
- 27758-60-7#5194
- 530-50-7#5420
- 86-30-6#6321
- 15307-79-6#6440
- NOCAS_M458#6682
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.007
- 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 · 22402938