Molecule card · MolClass #46385
17513446
17513446: 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
- 17513446Mitochondrial Fusion · compound_name
- MolClass ID
- 46385
- InChIKey
- VLWMUSJPPDIPPS-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C2=C(N=C(CCC1CCCCC1)NC2(C(F)(F)F)C(F)(F)F)N(C)C3(=O)
- Standard InChI
- InChI=1S/C18H22F6N4O2/c1-27-13-12(14(29)28(2)15(27)30)16(17(19,20)21,18(22,23)24)26-11(25-13)9-8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,25,26)
- Stored Murcko scaffold
- n1cnc2N=C(NCc2c1)CCC3CCCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 65.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.738
- 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 · 17513446