Molecule card · MolClass #48539
24780440
24780440: 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
- 24780440Mitochondrial Fusion · compound_name
- MolClass ID
- 48539
- InChIKey
- DMERJCJHEOTUBG-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc(c1ncccc12)N3CCCC3
- Standard InChI
- InChI=1S/C13H13N3O2/c17-16(18)11-5-6-12(15-8-1-2-9-15)13-10(11)4-3-7-14-13/h3-7H,1-2,8-9H2
- Stored Murcko scaffold
- n1cccc2cccc(c12)N3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.852
- 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 · 24780440