Molecule card · MolClass #42859
4247830
4247830: 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
- 4247830Mitochondrial Fusion · compound_name
- MolClass ID
- 42859
- InChIKey
- ABPQIOCTWUZCMC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OCCCNC(=O)Cn3ncc2C(=O)Oc1ccccc1c23
- Standard InChI
- InChI=1S/C18H21N3O4/c1-12(2)24-9-5-8-19-16(22)11-21-17-13-6-3-4-7-15(13)25-18(23)14(17)10-20-21/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1cc2[CH]Oc3ccccc3-c2[nH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.33
- 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 · 4247830