Molecule card · MolClass #38577
24813555
24813555: 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
- 24813555Mitochondrial Fusion · compound_name
- MolClass ID
- 38577
- InChIKey
- PFKDAXSDANNSOH-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(ccc1(O))C4C5=C(O)CCCC5(=Nc3ccc2ncccc2c34)
- Standard InChI
- InChI=1S/C24H22N2O3/c1-2-29-21-13-14(8-11-19(21)27)22-23-15-5-4-12-25-16(15)9-10-18(23)26-17-6-3-7-20(28)24(17)22/h4-5,8-13,22,27-28H,2-3,6-7H2,1H3
- Stored Murcko scaffold
- n1cccc2c1ccc3N=C4C(=CCCC4)C(c5ccccc5)c32
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.
- 24821562#37642
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.961
- 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 · 24813555