Molecule card · MolClass #37427
24829552
24829552: 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
- 24829552Mitochondrial Fusion · compound_name
- MolClass ID
- 37427
- InChIKey
- HPVBVLHKZOKGIO-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NC(Cc1ccccc1)C(=O)N4(Cc3cc(cc2COCOc23)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C19H17N3O6/c23-18-16(6-12-4-2-1-3-5-12)20-19(24)21(18)9-13-7-15(22(25)26)8-14-10-27-11-28-17(13)14/h1-5,7-8,16H,6,9-11H2,(H,20,24)
- Stored Murcko scaffold
- O1c2c(cccc2CN3[CH]NC([CH]3)Cc4ccccc4)COC1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.376
- 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 · 24829552