Molecule card · MolClass #49392
24807579
24807579: 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
- 24807579Mitochondrial Fusion · compound_name
- MolClass ID
- 49392
- InChIKey
- DJFWGCOGGYDSTE-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c5cc6nc2CCCc2c(N3CCC4(CC3)(OCCO4))n6(n5)
- Standard InChI
- InChI=1S/C23H26N4O3/c1-28-17-5-2-4-16(14-17)20-15-21-24-19-7-3-6-18(19)22(27(21)25-20)26-10-8-23(9-11-26)29-12-13-30-23/h2,4-5,14-15H,3,6-13H2,1H3
- Stored Murcko scaffold
- n1c2cc(nn2c(c3c1CCC3)N4CCC5(OCCO5)CC4)-c6ccccc6
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.802
- 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 · 24807579