Molecule card · MolClass #48266
17508113
17508113: 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
- 17508113Mitochondrial Fusion · compound_name
- MolClass ID
- 48266
- InChIKey
- PNJSFRGBXCQBFQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(OCC(=O)N1N=C(CC1(O)C(F)(F)F)c2cccnc2)
- Standard InChI
- InChI=1S/C18H16F3N3O3/c1-12-5-2-3-7-15(12)27-11-16(25)24-17(26,18(19,20)21)9-14(23-24)13-6-4-8-22-10-13/h2-8,10,26H,9,11H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2=NN([CH]COc3ccccc3)CC2
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.
- 17508982#46831
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.658
- 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 · 17508113