Molecule card · MolClass #45171
4265044
4265044: 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
- 4265044Mitochondrial Fusion · compound_name
- MolClass ID
- 45171
- InChIKey
- IUMPHTHJUKSOSE-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC2=NC(=O)CC(N2)C(=O)NC3CCCCC3
- Standard InChI
- InChI=1S/C19H26N4O2/c1-2-13-8-10-15(11-9-13)21-19-22-16(12-17(24)23-19)18(25)20-14-6-4-3-5-7-14/h8-11,14,16H,2-7,12H2,1H3,(H,20,25)(H2,21,22,23,24)
- Stored Murcko scaffold
- N=1[CH]CC([CH]NC2CCCCC2)NC1Nc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.382
- 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 · 4265044