Molecule card · MolClass #47032
4265883
4265883: 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
- 4265883Mitochondrial Fusion · compound_name
- MolClass ID
- 47032
- InChIKey
- KYLFGXGEXMUKIR-UHFFFAOYSA-N
- Canonical SMILES
- CCN1C(=O)CC(C1(=O))N2CCC(CC2)Nc3ccc(cc3)OC
- Standard InChI
- InChI=1S/C18H25N3O3/c1-3-21-17(22)12-16(18(21)23)20-10-8-14(9-11-20)19-13-4-6-15(24-2)7-5-13/h4-7,14,16,19H,3,8-12H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]CC([CH]1)N2CCC(Nc3ccccc3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.309
- 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 · 4265883