Molecule card · MolClass #45067
14739407
14739407: 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
- 14739407Mitochondrial Fusion · compound_name
- MolClass ID
- 45067
- InChIKey
- KZHZSMWJRCBHFP-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)C35(CCC(C)(c2nc4ccccc4(nc23))C5(C)(C))
- Standard InChI
- InChI=1S/C22H28N4O/c1-20(2)21(3)9-10-22(20,19(27)26-13-11-25(4)12-14-26)18-17(21)23-15-7-5-6-8-16(15)24-18/h5-8H,9-14H2,1-4H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1C4CCC3([CH]N5CCNCC5)C4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.115
- 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 · 14739407