Molecule card · MolClass #44942
24805578
24805578: 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
- 24805578Mitochondrial Fusion · compound_name
- MolClass ID
- 44942
- InChIKey
- NTBHQUPNUOZHMS-UHFFFAOYSA-N
- Canonical SMILES
- CN4c1ccccc1N5C(=O)C(=O)N(CC(=O)N3CCCc2ccccc23)N=C45
- Standard InChI
- InChI=1S/C21H19N5O3/c1-23-16-10-4-5-11-17(16)26-20(29)19(28)25(22-21(23)26)13-18(27)24-12-6-8-14-7-2-3-9-15(14)24/h2-5,7,9-11H,6,8,12-13H2,1H3
- Stored Murcko scaffold
- N1=C2Nc3ccccc3N2[CH][CH]N1C[CH]N4c5ccccc5CCC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.426
- 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 · 24805578