Molecule card · MolClass #48841
24782699
24782699: 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
- 24782699Mitochondrial Fusion · compound_name
- MolClass ID
- 48841
- InChIKey
- OJSWZGUESFPIQQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1N4C(=O)C5C3C=CC(C2CC23)C5(C4(=O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H16N2O5/c1-25-14-6-8(20(23)24)2-5-13(14)19-17(21)15-9-3-4-10(12-7-11(9)12)16(15)18(19)22/h2-6,9-12,15-16H,7H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3C([CH]2)C4C=CC3C5CC45
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.188
- 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 · 24782699