Molecule card · MolClass #45438
17517074
17517074: 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
- 17517074Mitochondrial Fusion · compound_name
- MolClass ID
- 45438
- InChIKey
- BWLBTNBENBKXPH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)NC2=CC=C(N(C)C2(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C15H13F3N2O3/c1-20-12(15(16,17)18)8-7-11(14(20)22)19-13(21)9-3-5-10(23-2)6-4-9/h3-8H,1-2H3,(H,19,21)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2ccccc2
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.
- 0782-6811#24885
- 24826743#43370
- 24817953#45168
- 24818426#45449
- 22410064#45499
- 22408444#48846
- CCN(CC)c1ccc(NC(=O)c2c(F)cccc2F)c(n1)N(CC)CC#154910
- Clc1cccc(C(=O)Nc2cccnc2)c1Cl#154993
- COc1ccc(NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cn1#154994
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.604
- 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 · 17517074