Molecule card · MolClass #41433
863197
863197: 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
- 863197Mitochondrial Fusion · compound_name
- MolClass ID
- 41433
- InChIKey
- XDTVKLGGNGEFCO-NPZNXQLHSA-N
- Canonical SMILES
- O=C(c1ccc2OCOc2(c1))C5C4C(=O)N(C3CCCCC3)C(=O)C4C6c7ccccc7(C=CN56)
- Standard InChI
- InChI=1S/C28H26N2O5/c31-26(17-10-11-20-21(14-17)35-15-34-20)25-23-22(24-19-9-5-4-6-16(19)12-13-29(24)25)27(32)30(28(23)33)18-7-2-1-3-8-18/h4-6,9-14,18,22-25H,1-3,7-8,15H2/t22-,23+,24?,25-/m0/s1
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)[CH]C3N4C=Cc5ccccc5C4C6[CH]N([CH]C36)C7CCCCC7
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.999
- 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 · 863197