Molecule card · MolClass #52195
4242515
4242515: 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
- 4242515Mitochondrial Fusion · compound_name
- MolClass ID
- 52195
- InChIKey
- MTEJGEIENJTSNQ-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c5nc(NCCOC34(CC2CC(CC(C2)C3)C4))nc(n5)OCC(F)(F)F
- Standard InChI
- InChI=1S/C22H33F3N6O2/c1-30-3-5-31(6-4-30)19-27-18(28-20(29-19)32-14-22(23,24)25)26-2-7-33-21-11-15-8-16(12-21)10-17(9-15)13-21/h15-17H,2-14H2,1H3,(H,26,27,28,29)
- Stored Murcko scaffold
- n1cnc(nc1NCCOC23CC4CC(CC(C4)C2)C3)N5CCNCC5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.729
- 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 · 4242515