Molecule card · MolClass #39946
4248392
4248392: 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
- 4248392Mitochondrial Fusion · compound_name
- MolClass ID
- 39946
- InChIKey
- VRDRRGZWAMZFFT-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc1ccccc1C(NCCCC(=O)O)=N2)
- Standard InChI
- InChI=1S/C15H20N2O2/c1-15(2)10-11-6-3-4-7-12(11)14(17-15)16-9-5-8-13(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H,16,17)(H,18,19)
- Stored Murcko scaffold
- N1=Cc2ccccc2CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 4248392