Molecule card · MolClass #44842
24800827
24800827: 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
- 24800827Mitochondrial Fusion · compound_name
- MolClass ID
- 44842
- InChIKey
- LTIGODGNRWBXHN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccn4c(CN(C)C2CCCc1ccccc12)c(nc34)C(=O)N5CCOCC5
- Standard InChI
- InChI=1S/C25H30N4O2/c1-18-7-6-12-29-22(23(26-24(18)29)25(30)28-13-15-31-16-14-28)17-27(2)21-11-5-9-19-8-3-4-10-20(19)21/h3-4,6-8,10,12,21H,5,9,11,13-17H2,1-2H3
- Stored Murcko scaffold
- n1c([CH]N2CCOCC2)c(n3ccccc13)CNC4c5ccccc5CCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.732
- 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 · 24800827