Molecule card · MolClass #46630
24799597
24799597: 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
- 24799597Mitochondrial Fusion · compound_name
- MolClass ID
- 46630
- InChIKey
- NYMFQKAPKKMSEB-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)C2CCCN(C2)Cc4cccn4(c3cccnc3)
- Standard InChI
- InChI=1S/C23H25N3O2/c1-28-22-10-2-6-18(14-22)23(27)19-7-4-12-25(16-19)17-21-9-5-13-26(21)20-8-3-11-24-15-20/h2-3,5-6,8-11,13-15,19H,4,7,12,16-17H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)-n2cccc2CN3CCCC([CH]c4ccccc4)C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.008
- 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 · 24799597