Molecule card · MolClass #49314
24813257
24813257: 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
- 24813257Mitochondrial Fusion · compound_name
- MolClass ID
- 49314
- InChIKey
- KCMDZSIUPJHYKH-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N=Nc2c5ccccc5(c(O)c3c(ccc1c23)N4CCCCC4)
- Standard InChI
- InChI=1S/C20H17N3O2/c24-19-13-7-3-2-6-12(13)18-16-14(20(25)22-21-18)8-9-15(17(16)19)23-10-4-1-5-11-23/h2-3,6-9,24H,1,4-5,10-11H2
- Stored Murcko scaffold
- n1nc2c3ccccc3cc4c(ccc(c1)c24)N5CCCCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5
- 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 · 24813257