Molecule card · MolClass #41759
7968454
7968454: 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
- 7968454Mitochondrial Fusion · compound_name
- MolClass ID
- 41759
- InChIKey
- KAANPPOOKKWNFC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OCCCNC(=O)c3cc2C(=O)N(C)c1ccccc1c2n3(C)
- Standard InChI
- InChI=1S/C20H25N3O3/c1-13(2)26-11-7-10-21-19(24)17-12-15-18(22(17)3)14-8-5-6-9-16(14)23(4)20(15)25/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,21,24)
- Stored Murcko scaffold
- n1cc2cc[nH]c2c3ccccc13
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.713
- 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 · 7968454