Molecule card · MolClass #44933
24800011
24800011: 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
- 24800011Mitochondrial Fusion · compound_name
- MolClass ID
- 44933
- InChIKey
- NSGSCGILGBYTNL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))CN3CCNC(=O)C3(CC(=O)N(C)Cc2ccon2)
- Standard InChI
- InChI=1S/C20H26N4O5/c1-23(13-15-6-9-29-22-15)19(25)11-16-20(26)21-7-8-24(16)12-14-4-5-17(27-2)18(10-14)28-3/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,21,26)
- Stored Murcko scaffold
- n1occc1C[N][CH]CC2[CH]NCCN2Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.259
- 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 · 24800011