Molecule card · MolClass #42898
24800409
24800409: 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
- 24800409Mitochondrial Fusion · compound_name
- MolClass ID
- 42898
- InChIKey
- PKIXMQKBTREGCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2C(=O)NCCN2(Cc1c(F)cccc1Cl))NC3CCCC3
- Standard InChI
- InChI=1S/C18H23ClFN3O2/c19-14-6-3-7-15(20)13(14)11-23-9-8-21-18(25)16(23)10-17(24)22-12-4-1-2-5-12/h3,6-7,12,16H,1-2,4-5,8-11H2,(H,21,25)(H,22,24)
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCN[CH]C2C[CH]NC3CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.846 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.21
- 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 · 24800409