Molecule card · MolClass #38970
849726
849726: 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
- 849726Mitochondrial Fusion · compound_name
- MolClass ID
- 38970
- InChIKey
- KPDIELDEQWIYKQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)CC(C2(=O))C4(O)(C(=O)Nc3ccccc34)
- Standard InChI
- InChI=1S/C18H15NO4/c1-23-11-6-7-12-10(8-11)9-14(16(12)20)18(22)13-4-2-3-5-15(13)19-17(18)21/h2-8,14,22H,9H2,1H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]C(C2)C3[CH]Nc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.891
- 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 · 849726