Molecule card · MolClass #38067
865560
865560: 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
- 865560Mitochondrial Fusion · compound_name
- MolClass ID
- 38067
- InChIKey
- IPAHKONPBMELQU-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(c(cc3(NC(=O)C2CC(=O)NC=1CC(C)(C)CC(=O)C=12))OC)Cl
- Standard InChI
- InChI=1S/C20H23ClN2O5/c1-20(2)8-13-18(14(24)9-20)10(5-17(25)22-13)19(26)23-12-7-15(27-3)11(21)6-16(12)28-4/h6-7,10H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2C=3[CH]CCCC3N[CH]C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.861 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.556
- 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 · 865560