Molecule card · MolClass #50462
17513360
17513360: 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
- 17513360Mitochondrial Fusion · compound_name
- MolClass ID
- 50462
- InChIKey
- SJYUNGYUAQQYNO-AFUMVMLFSA-N
- Canonical SMILES
- Cc3ccc(CN1CCN(CC1)N=Cc2ccc(cc2)C(F)(F)F)c(C)c3
- Standard InChI
- InChI=1S/C21H24F3N3/c1-16-3-6-19(17(2)13-16)15-26-9-11-27(12-10-26)25-14-18-4-7-20(8-5-18)21(22,23)24/h3-8,13-14H,9-12,15H2,1-2H3/b25-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2CCN(Cc3ccccc3)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.
- 3254-2524#24515
- 24780578#49815
- Clc1cccc(C=NN2CCN(CC2)Cc2ccccc2)c1Cl#153534
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.561
- 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 · 17513360