Molecule card · MolClass #41340
17506166
17506166: 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
- 17506166Mitochondrial Fusion · compound_name
- MolClass ID
- 41340
- InChIKey
- JVYQRNQDQHCNHS-AHTKWCMKSA-N
- Canonical SMILES
- COc1ccc(cc1)C5C(C(C)=O)N3N=Cc2ccccc2C3C45(C(=O)OC(C)(C)OC4(=O))
- Standard InChI
- InChI=1S/C25H24N2O6/c1-14(28)20-19(15-9-11-17(31-4)12-10-15)25(22(29)32-24(2,3)33-23(25)30)21-18-8-6-5-7-16(18)13-26-27(20)21/h5-13,19-21H,1-4H3/t19-,20-,21?/m0/s1
- Stored Murcko scaffold
- N1=Cc2ccccc2C3N1CC(c4ccccc4)C53[CH]OCO[CH]5
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
- 7
- 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
- 94.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.828
- 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 · 17506166