Molecule card · MolClass #45419
24781253
24781253: 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
- 24781253Mitochondrial Fusion · compound_name
- MolClass ID
- 45419
- InChIKey
- KHNAOEVGILNIHZ-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(CCNC1CC(=O)N(C1(=O))N(C)C)cc2(OC)
- Standard InChI
- InChI=1S/C16H23N3O4/c1-18(2)19-15(20)10-12(16(19)21)17-8-7-11-5-6-13(22-3)14(9-11)23-4/h5-6,9,12,17H,7-8,10H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH]CC([CH]1)NCCc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.123
- 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 · 24781253