Molecule card · MolClass #52481
848905
848905: 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
- 848905Mitochondrial Fusion · compound_name
- MolClass ID
- 52481
- InChIKey
- RRAPXCYFXXXVDJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1(C))N2CCN(CC2)C(=O)c3cc4NC(CC(n4(n3))C(F)(F)F)c5ccco5
- Standard InChI
- InChI=1S/C24H26F3N5O2/c1-15-5-3-6-19(16(15)2)30-8-10-31(11-9-30)23(33)18-14-22-28-17(20-7-4-12-34-20)13-21(24(25,26)27)32(22)29-18/h3-7,12,14,17,21,28H,8-11,13H2,1-2H3
- Stored Murcko scaffold
- n1c(cc2NC(c3occc3)CCn12)[CH]N4CCN(c5ccccc5)CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.248
- 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 · 848905