Molecule card · MolClass #46854
864968
864968: 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
- 864968Mitochondrial Fusion · compound_name
- MolClass ID
- 46854
- InChIKey
- SIAAQQFDIDRFLF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(=O)NC(=NC2(c1ccccc1))N3CCN(CC)CC3
- Standard InChI
- InChI=1S/C19H26N4O3/c1-3-22-10-12-23(13-11-22)19-20-16(14-8-6-5-7-9-14)15(17(24)21-19)18(25)26-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,21,24)
- Stored Murcko scaffold
- N1=C(N[CH]CC1c2ccccc2)N3CCNCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.969
- 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 · 864968