Molecule card · MolClass #48576
17509266
17509266: 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
- 17509266Mitochondrial Fusion · compound_name
- MolClass ID
- 48576
- InChIKey
- RQPAWEAIIHOEIK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2C(=O)N3CCCCC3(C(C(=O)NCCC(C)C)c2(cc1(OC)))
- Standard InChI
- InChI=1S/C21H30N2O4/c1-13(2)8-9-22-20(24)19-14-11-17(26-3)18(27-4)12-15(14)21(25)23-10-6-5-7-16(19)23/h11-13,16,19H,5-10H2,1-4H3,(H,22,24)
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]N3CCCCC3C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.688
- 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 · 17509266