Molecule card · MolClass #45525
4246320
4246320: 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
- 4246320Mitochondrial Fusion · compound_name
- MolClass ID
- 45525
- InChIKey
- BEECZJUNTCQHIH-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC2=CC(=O)N(C(=O)N2)C3CCCCC3
- Standard InChI
- InChI=1S/C18H23N3O2/c1-2-13-8-10-14(11-9-13)19-16-12-17(22)21(18(23)20-16)15-6-4-3-5-7-15/h8-12,15,19H,2-7H2,1H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH]N([CH]N2)C3CCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.7
- 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 · 4246320