Molecule card · MolClass #47608
17403476
17403476: 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
- 17403476Mitochondrial Fusion · compound_name
- MolClass ID
- 47608
- InChIKey
- BVPLHMIIXOAWPO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c[n+](c1)CC(=O)C2=Cc3ccccc3(OC2(=O))
- Standard InChI
- InChI=1S/C18H16NO3/c1-12-7-13(2)10-19(9-12)11-16(20)15-8-14-5-3-4-6-17(14)22-18(15)21/h3-10H,11H2,1-2H3/q+1
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc12)[CH]C[n+]3ccccc3
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
- 2
- 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
- 47.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.713
- 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 · 17403476